Basic information
- CAS
64753-81-7- Standard SMILES
NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1- InChIKey
QYIYFLOTGYLRGG-WUMONGPASA-N- Molecular formula
- C15H14ClN3O4S
- Average molar mass
- 367.8 g/mol
- Monoisotopic mass
- 367.03935461
Names & identifiers
- Preferred name
- (6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
- IUPAC
- (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- [6R-(6alpha,7beta)]-7-(aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- Molecular formula
- C15H14ClN3O4S
- Molecular weight
- 367.81
Names & synonyms
64753-81-7EINECS 265-216-1(6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acidCHEMBL8867Lopac0_000257SCHEMBL8626208QYIYFLOTGYLRGG-WUMONGPASA-NDTXSID001107069HMS3260D16Tox21_500257AKOS015962271CCG-204352
Show more names
(6R,6β)-7α-[[(Amino)phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid[6R-(6alpha,7beta)]-7-(aminophenylacetamido)-3-chloro-8-oxo-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, 7-[(aminophenylacetyl)amino]-3-chloro-8-oxo-, [6R-(6α,7β)]- (9CI)
LP00257SDCCGSBI-0050245.P002NCGC00093716-01NCGC00093716-02NCGC00093716-03NCGC00093716-04NCGC00260942-01AC-16012
Database identifiers
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 606
Physicochemical properties
- Boiling point
- 713.4 · 713.4±60.0 °C(Predicted)
- Density
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- pka
- 1.95 · 1.95±0.50(Predicted)
Related reactions
1 records
Compound notes
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