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Molecule
7-Aca
CAS: 957-68-6 · C10H12N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 957-68-6
- Molecular Formula
- C10H12N2O5S
- Molecular Mass
- 272.28 g/mol
Identifiers
CAS Registry Number
957-68-6
SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChI Key
HSHGZXNAXBPPDL-HZGVNTEJSA-N
InChI
InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
Names and Synonyms
- 7-Aca Systematic Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-amino-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(hydroxymethyl)-8-oxo-, acetate (ester) Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-amino-8-oxo-, (6R-trans)- Synonym
- (6R,7R)-3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 7-Aminocephalosporanic acid Synonym
- 3-Acetoxymethyl-7β-aminoceph-3-em-4-carboxylic acid Synonym
- 7β-Amino-3-acetoxymethylcephemcarboxylic acid Synonym
- 7-ACA Synonym
- 7-ACS Synonym
- 7-Amino-3-acetoxymethyl-3-cephem-4-carboxylic acid Synonym
- 7β-Aminocephalosporanic acid Synonym
- 3-Acetoxymethyl-7-aminoceph-3-em-4-carboxylic acid Synonym
- 7-Amino-3-acetoxymethyl-Δ3-cephem-4-carboxylic acid Synonym
- (7R)-7-Aminocephalosporanic acid Synonym
- 3-(Acetoxymethyl)-7-aminocephem-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.28 g/mol | CAS Common Chemistry |
| 272.28200000000004 g/mol | RDKit | |
| 272.282 g/mol | RDKit | |
| 272.275 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/7-ACA | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2N | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HSHGZXNAXBPPDL-HZGVNTEJSA-N | CAS Common Chemistry |
| Name | 7-Aminocephalosporanic acid | CAS Common Chemistry |
| 7-ACA | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 109.92999999999999 Ų | RDKit |
| 109.93 Ų | RDKit | |
| LogP | -0.8693999999999988 | RDKit |
| -0.8694 | RDKit | |
| Molar Refractivity | 62.362200000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 272.046692484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 272.28 g/mol. Edit any field — others recompute live.
