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7-Aminodeacetoxycephalosporanic Acid
CAS: 22252-43-3 | C8H10N2O3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
22252-43-3
Molecular Formula:
C8H10N2O3S
Molecular Mass:
214.25 g/mol
Names and Synonyms:
7-Aminodeacetoxycephalosporanic Acid
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, (6R-trans)-
(6R,7R)-7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-Amino-3-methyl-3-cephem-4-carboxylic acid
3-Methyl-7-amino-Δ3-cephem-4-carboxylic acid
7β-Amino-3-methylceph-3-em-4-carboxylic acid
7-Aminodeacetoxycephalosporanic acid
7-Amino-3-deacetoxycephalosporanic acid
7-Amino-3-methyl-Δ3-cephan-4-carboxylic acid
7-Amino-3-methyl-3-cephen-4-carboxylic acid
7-Aminodesacetoxycephalosporanic acid
7-Aminodeacetoxycephalexanic acid
7-β-Amino-3-methyl-3-cephem-4-carboxylic acid
Deacetoxycephalosporanic acid
3-Methyl-7-aminoceph-3-em-4-carboxylic acid
7-Amino-3-desacetoxycephalosporanic acid
7-Amino-3-methyl-Δ3-cephem-4-carboxylic acid
7-ADCA
7-Amino-3-methylcephalosporanic acid
Identifiers:
SMILES:
CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChI:
InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1
Key Properties
Melting Point
228-231 °C (decomp)
CAS Common Chemistry
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 | 214.25 g/mol | CAS Common Chemistry |
| 214.24599999999998 g/mol | RDKit | |
| 214.04121318 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(C)CSC2N1C(=O)C2N | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NVIAYEIXYQCDAN-CLZZGJSISA-N | CAS Common Chemistry |
| Melting Point | 228-231 °C (decomp) | CAS Common Chemistry |
| Name | 7-Aminodeacetoxycephalosporanic 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 | 83.63 Ų | RDKit |
| LogP | -0.4126000000000001 | RDKit |
| Molar Refractivity | 51.40320000000001 | RDKit |
