Back to Search
Molecule
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
Identifiers
CAS Registry Number
38821-53-3
SMILES
CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChI Key
RDLPVSKMFDYCOR-UEKVPHQBSA-N
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
Names and Synonyms
- Cephradine Synonym
- 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)- Synonym
- 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*)]]- Synonym
- 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)- Synonym
- (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 Synonym
- Cephradin Synonym
- Cefradine Synonym
- Cephradine Synonym
- 7-[D-α-Amino-(1,4-cyclohexadienyl)acetamide]-3-desacetoxycephalosphoranic acid Synonym
- Sefril Synonym
- Velosef Synonym
- SQ 11436 Synonym
- Eskacef Synonym
- Cefro Synonym
- Cefrag Synonym
- Cesporan Synonym
- Dimacef Synonym
- Ecosporina Synonym
- Anspor Synonym
- Celex Synonym
- Cefradex Synonym
- Lisacef Synonym
- Lenzacef Synonym
- Velocef Synonym
- Samedrin Synonym
- Megacef Synonym
- Easkacef Synonym
- Cefradin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.41 g/mol | CAS Common Chemistry |
| 349.4120000000001 g/mol | RDKit | |
| 349.412 g/mol | RDKit | |
| 349.405 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 349.1096270880001 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.
External Resources
Convert
Quick conversion
MW = 349.41 g/mol. Edit any field — others recompute live.
