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Cephradine
CAS: 38821-53-3 | C16H19N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38821-53-3
Molecular Formula:
C16H19N3O4S
Molecular Mass:
349.41 g/mol
Names and Synonyms:
Cephradine
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(amino-1,4-cyclohexadien-1-ylacetyl)amino]-3-methyl-8-oxo-, [6R-[6α,7β(R*)]]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-amino-1,4-cyclohexadien-1-ylacetyl]amino]-3-methyl-8-oxo-, (6R,7R)-
(6R,7R)-7-[[(2R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Cephradin
Cefradine
Cephradine
7-[D-α-Amino-(1,4-cyclohexadienyl)acetamide]-3-desacetoxycephalosphoranic acid
Sefril
Velosef
SQ 11436
Eskacef
Cefro
Cefrag
Cesporan
Dimacef
Ecosporina
Anspor
Celex
Cefradex
Lisacef
Lenzacef
Velocef
Samedrin
Megacef
Easkacef
Cefradin
Identifiers:
SMILES:
CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChI:
InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
Key Properties
Melting Point
140 °C
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 | 349.41 g/mol | CAS Common Chemistry |
| 349.4120000000001 g/mol | RDKit | |
| 349.1096270880001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(C)CSC2N1C(=O)C2NC(=O)C(N)C3=CCC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RDLPVSKMFDYCOR-UEKVPHQBSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | Cephradine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.22 Ų | RDKit |
| LogP | 1.1889 | RDKit |
| Molar Refractivity | 91.71200000000003 | RDKit |
