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Structural formula

Business number 018L
Molecular formula C15H12N2O2
Molecular weight 252.27
label

Phenytoin,

5,5-Diphenyl-2,4-imidazolidinedione,

Phenytoin

Numbering system

CAS number:57-41-0

MDL number:MFCD00005264

EINECS number:200-328-6

RTECS number:MU1050000

BRN number:384532

PubChem number:24278370

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 69.58

2. Molar volume (cm3/mol): 200.5

3. Isotonic specific volume (90.2K ): 531.3

4. Surface tension (dyne/cm): 49.2

5. Polarizability (10-24cm3): 27.58

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 5

6. Topological molecule polar surface area 58.2

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 350

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored away from light.

Synthesis method

None

Purpose

Organic Synthesis. Antiepileptic, anticonvulsant drugs. ?

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]]> 5,7-Dichloro-2-methyl-8-hydroxyquinoline http://www.gengheonline.cn/archives/48884 Fri, 17 May 2024 07:05:38 +0000 http://www.gengheonline.cn/archives/48884 5,7-Dichloro-2-methyl-8-hydroxyquinoline structural formula

Structural formula

Business number 01H9
Molecular formula C10H7Cl2NO
Molecular weight 228.07
label

Chloroquinadol,

5,7-Dichloro-2-methyl-8-hydroxyquinoline,

5,7-Dichloro-8-hydroxyquinaldine,

5,7-Dichloro-2-methyl-8-hydroxyquinoline,

5,7-Dichloro-8-quinaldol,

5,7-Dichloro-2-methyl-8-quinolinol,

Hydroxydichloroquinaldine,

BCM

Numbering system

CAS number:72-80-0

MDL number:MFCD00023984

EINECS number:200-789-3

RTECS number:VC5600000

BRN number:156683

PubChem number:24893930

Physical property data

1. Character: Uncertain


2. Density (g/mL,25/4℃): Unsure


3. Relative vapor density (g/mL,AIR=1): Unsure


4. Melting point (oC):108-112 (dec.)(lit.)


5. Boiling point (oC,Normal pressure): Unsure


6. Boiling point (oC, 5.2 kPa): Unsure


7. Refractive index:Not sure


8. Flash Point (oC): Unsure


9. Specific optical rotation (o): Unsure


10. Autoignition point or ignition temperature (oC): Unsure


11. Vapor pressure (kPa,25 oC): Unsure


12. Saturated vapor pressure (kPa,60 oC): Unsure


13. Heat of combustion (KJ/mol): Unsure


14. Critical temperature (oC): Unsure


15. Critical pressure (KPa): Unsure


16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain


17. Explosion limit (%,V/V): Unsure


18. Lower explosion limit (%,V/V): Unsure


19. Solubility:Insoluble in water

Toxicological data

Acute toxicity: Rat oral administration LD50: 660 mg/kg; dog oral administration LD50: 2250 mg/kg;Rabbit oral LD50：160 mg/kg;
Mutagenic:Aspergillus nidulansSex chromosome nondisjunction loss and testing system ：1 gm/L;

Ecological data

None

Molecular structure data

5. Molecular property data:


1. Molar refractive index: 58.68


2. Molar Volume (m3/mol):155.3


3. isotonic specific volume (90.2K):429.6


4. Surface Tension (dyne/cm):58.4


5. Polarizability（10-24cm3):23.26

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 33.1

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 214

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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]]> 5,6-Dichloro-1-β-D-ribofuranosylbenzimidazole http://www.gengheonline.cn/archives/48650 Mon, 13 May 2024 09:40:41 +0000 http://www.gengheonline.cn/archives/48650 5,6-Dichloro-1-β-D-ribofuranosylbenzimidazole structural formula

Structural formula

Business number 0163
Molecular formula C12H12Cl2N2O4
Molecular weight 319.14
label

Dichlorobenzimidazole furanoside,

5,6-Dichloro-1-β-D-ribofuranosylbenzimidazole,

5,6-Dichlorobenzimidazole riboside,

DRB

Numbering system

CAS number:53-85-0

MDL number:MFCD00036785

EINECS number:None

RTECS number:DD7310000

BRN number:39123

PubChem number:24278361

Physical property data

None

Toxicological data

1, mutagenicity : Mutation test system – and not other specifiedTEST systems: Insects, and not cells otherwise specified –Not otherwise specified: 65umol/L;
Mutation Testing System– and not other specifiedTEST systems: Human HeLa cells: 40umol/L

Ecological data

None

Molecular structure data

1. Molar refractive index: 70.35


2. Molar volume (m3/mol):172.7


3. isotonic ratio(90.2K)：501.0


4. Surface Tension(dyne/cm)：70.7


5. Polarizability(10-24cm3)：27.89

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):1.1


2. Number of hydrogen bond donors: 3


3. Number of hydrogen bond acceptors: 5


4. Number of rotatable chemical bonds: 2


5. Number of tautomers:


6. Topological molecular polar surface area (TPSA):87.7


7. Number of heavy atoms: 20


8. Surface charge: 0


9. Complexity: 364


10. Number of isotope atoms: 0


11. Determine the number of atomic stereocenters: 4


12. The number of uncertain atomic stereocenters: 0


13. Determine the number of stereocenters of chemical bonds: 0


14. Uncertain number of chemical bond stereocenters: 0


15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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]]> 5,5′-dithio-bis(nitrobenzoic acid) http://www.gengheonline.cn/archives/47925 Wed, 24 Apr 2024 06:03:26 +0000 http://www.gengheonline.cn/archives/47925 5,5'-dithio-bis(nitrobenzoic acid) structural formula

Structural formula

Business number 01FT
Molecular formula C14H8N2O8S2
Molecular weight 396.35
label

5,5’dithiobis(2-nitrobenzoic acid),

6,6′-dinitro-3,3′-dithiobenzoic acid,

3-Carboxy-4-nitrophenyl disulfide,

6,6′-Dinitro-3,3′-dithiodibenzoic acid,

Bis(3-carboxy-4-nitrophenyl)disulfide,

DTNB,

Ellman’s Reagent,

[-SC6H3(NO2)CO2H]2,

Enzymes·Proteins·Peptides

Numbering system

CAS number:69-78-3

MDL number:MFCD00007140

EINECS number:200-714-4

RTECS number:DG9650000

BRN number:1896821

PubChem number:24894189

Physical property data

1. Character:Off-white or yellow powder.
2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL ,Air=1): Unsure


4. Melting point (oC):240-245 (dec.)(lit.)


5. Boiling point (oC,Normal pressure): Uncertain


6. Boiling point (oC, 5.2kPa): Unsure


7. Refractive index:Not sure


8. Flash point (oC): Unsure


9. Specific optical rotation (o): Unsure


10. Autoignition point or ignition temperature (oC): Unsure


11. Vapor pressure (kPa,25oC): Unsure


12. Saturated vapor pressure (kPa,60oC): Unsure


13. Heat of combustion (KJ/mol): Unsure


14. Critical temperature (oC): Unsure


15. Critical pressure (KPa): Unsure


16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain


17. Explosion limit (%,V/V): Unsure


18. Lower explosion limit (%,V/V): Unsure


19. Solubility: Slightly soluble in acetic acid and water .

Toxicological data

Acute toxicity: mouse abdominal LD50: 2080 mg/kg;

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 10

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 217

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 528

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

None

Purpose

For biochemical research. Determination of thiol groups. Monitoring of organophosphorus pesticide poisoning (cholinesterase assay) ?

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