Basic information
- CAS
37539-03-0- Standard SMILES
N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12- InChIKey
MLOZJRLUNNFSGD-HZGVNTEJSA-N- Molecular formula
- C10H11N5O3S2
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.03033121
Names & identifiers
- Preferred name
- (6R-trans)-7-Amino-8-oxo-3-((1H-1,2,3-triazol-4-ylthio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
- IUPAC
- (6R,7R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- 7-Amino-3-(1,2,3-triazol-4-ylthio)methyl cephalosporanic acid
- Molecular formula
- C10H11N5O3S2
- Molecular weight
- 313.36
Names & synonyms
37539-03-07-TACACefoperazone EP Impurity D(6R-trans)-7-Amino-8-oxo-3-((1H-1,2,3-triazol-4-ylthio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acidTHX5266WJ5EINECS 253-547-47-Amino-3-(1,2,3-triazol-5-ylthiomethyl)-3-cephem-4-carboxylic AcidUNII-THX5266WJ55-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-, (6R,7R)-7-Amino-3-(1,2,3-triazol-4-ylthio)methyl cephalosporanic acid(6R,7R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid7-ACA triazole
Show more names
TACACefoperazone Impurity 4Caprylic Acid Impurity 12Cefoperazone Sodium Impurity DCefoperazone Sodium BP Impurity D7-Amino-3-((1,2,3-Triazol-5-YL)Thiomethyl)Cephalos7-AMINO-3-(1,2,3-TRIAZOL-5-YLTHIOMETHYL)-3-CEPHEM-4-CARBOXYLICACID
Cefatrizine impurity A CRSSCHEMBL8973838SCHEMBL10594330SCHEMBL29557326BDBM81478DTXSID80190978CAS_37539-03-0CEFOPERAZONE SODIUM IMPURITY D [EP IMPURITY]
Properties
Computed structural properties
- XLogP
- -3.5
- Topological polar surface area
- 176 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 486
Physicochemical properties
- Melting point
- 158 °C · >158°C (Subl.)
- Boiling point
- 723.3 · 723.3±60.0 °C(Predicted)
- Density
- 1.8 · 1.80±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
- solubility
- Methanol (Slightly, Heated, Sonicated), Water (Slightly)
- pka
- 2.56 · 2.56±0.50(Predicted)
- color
- White to Off-White
- Stability
- Light Sensitive, Temperature Sensitive, Unstable in Solution
- CAS DataBase Reference
- 37539 · 37539-03-0(CAS DataBase Reference)
- FDA UNII
- 5266 WJ5 · THX5266WJ5
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 334 · H334-H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501
Safety & regulation
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H334-H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501
Chemistry & industry
Applications
Uses7-Amino-3-(1,2,3-triazol-4-ylthio)methyl cephalosporanic acid is used in the preparation of triazole-based semi-synthetic cephalosporins.
Suppliers75 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广州蓝宁生物科技有限公司15813355568 · [email protected]
深圳市简一生物科技有限公司0755-84826604 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
Related reactions
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Compound notes
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