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Molecule
(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
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Basic Information
- CAS Registry Number
- 53994-69-7
- Molecular Formula
- C7H7ClN2O3S
- Molecular Mass
- 234.66 g/mol
Identifiers
CAS Registry Number
53994-69-7
SMILES
N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12
InChI Key
OQSAFIZCBAZPMY-AWFVSMACSA-N
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
Names and Synonyms
- (6R,7R)-7-Amino-3-Chloro-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-chloro-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-chloro-8-oxo-, (6R-trans)- Synonym
- (6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 7β-Amino-3-chloro-3-cephem-4-carboxylic acid Synonym
- 7-Amino-3-chloro-3-cephem-4-carboxylic acid Synonym
- 3-Chloro-7-amino-3-cephem-4-carboxylic acid Synonym
- 7-Amino-3-chlorocephalosporanic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.66 g/mol | CAS Common Chemistry |
| 234.664 g/mol | RDKit | |
| 234.654 g/mol | chempirical lib | |
| 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 |
| 83.63 Ų | RDKit | |
| LogP | -0.23619999999999997 | RDKit |
| -0.2362 | RDKit | |
| Molar Refractivity | 51.58220000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 233.986590764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 234.66 g/mol. Edit any field — others recompute live.
