Deacetoxycephalothin
Basic information
- CAS
34691-02-6- Standard SMILES
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1- InChIKey
KCCXIEAFHKKZLW-ZWNOBZJWSA-N- Molecular formula
- C14H14N2O4S2
- Average molar mass
- 338.4 g/mol
- Monoisotopic mass
- 338.03949928
Names & identifiers
- Preferred name
- Deacetoxycephalothin
- IUPAC
- (6R,7R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- (7R)-3-methyl-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- Molecular formula
- C14H14N2O4S2
- Molecular weight
- 338.4
Names & synonyms
Deacetoxycephalothin34691-02-6(6R,7R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-methyl-8-oxo-7-(((2-thienyl)acetyl)amino)-, (6R-trans)-(6R,7R)-3-methyl-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidCefalotin EP Impurity A(6R,7R)-3-methyl-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidorb19862237beta-(2-Thienylacetamido)desacetoxycephalosporanic acidCHEMBL3247676DTXSID90877501KCCXIEAFHKKZLW-ZWNOBZJWSA-N
Show more names
Amobam Impurity 1Deacetoxy CefalotinCefalotin Impurity ACephalothin EP Impurity-ACefalotin sodium impurity ACefalotin sodium EP Impurity ACephalothin Sodium EP Impurity A
AKOS040751426(7R)-3-methyl-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidT31239Cephalothin Impurity B;Cefalotin sodium EP Impurity ACephalothin Impurity B; Cefalotin Sodium EP Impurity A(6R,7R)-3-methyl-7-(2-thienyl) acetamidoceph-3-em-4-carboxylic acid3-Methyl-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylic acid3-Methyl-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylic Acid; 7beta-(2-Thienylacetamido)desacetoxycephalosporanic Acid; (6R,7R)-3-Methyl-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; Deacetoxycephalothin;
Database identifiers
- CAS
34691-02-6- PubChem CID
- 94457
- DTXSID
DTXSID90877501- ChEMBL
CHEMBL3247676- Nikkaji
- J1.584.490F
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 563
Experimental & physicochemical properties
LogP0.61
Physicochemical properties
- Melting point
- 158 · 158 - 161°C
- Boiling point
- 725.3 · 725.3±60.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Acetonitrile (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.13 · 3.13±0.50(Predicted)
- color
- White to Off-White
Chemistry & industry
Applications
UsesDeacetoxycephalothin is a derivative of Cephalosporin C (C258750), which is antibiotic used to study the effect of transpeptidase expression, binding, and inhibition on bacterial cell wall mucopeptide synthesis.
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Compound notes
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