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(6R,7R)-7-Amino-3-Chloro-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
CAS: 53994-69-7 | C7H7ClN2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53994-69-7
Molecular Formula:
C7H7ClN2O3S
Molecular Mass:
234.66 g/mol
Names and Synonyms:
(6R,7R)-7-Amino-3-Chloro-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-chloro-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-chloro-8-oxo-, (6R-trans)-
(6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7β-Amino-3-chloro-3-cephem-4-carboxylic acid
7-Amino-3-chloro-3-cephem-4-carboxylic acid
3-Chloro-7-amino-3-cephem-4-carboxylic acid
7-Amino-3-chlorocephalosporanic acid
Identifiers:
SMILES:
N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12
InChI:
InChI=1S/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)/t3-,6-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.66 g/mol | CAS Common Chemistry |
| 234.664 g/mol | RDKit | |
| 233.986590764 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(Cl)CSC2N1C(=O)C2N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)/t3-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OQSAFIZCBAZPMY-AWFVSMACSA-N | CAS Common Chemistry |
| Name | (6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.63000000000001 Ų | RDKit |
| LogP | -0.23619999999999997 | RDKit |
| Molar Refractivity | 51.58220000000001 | RDKit |
