Back to Search
Cefadroxil
CAS: 50370-12-2 | C16H17N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50370-12-2
Molecular Formula:
C16H17N3O5S
Molecular Mass:
363.40 g/mol
Names and Synonyms:
Cefadroxil
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[amino(4-hydroxyphenyl)acetyl]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(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-, (6R,7R)-
(6R,7R)-7-[[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Cefadroxil
BL-S 578
Oracefal
Bidocef
S 578
Cephadroxil
D-Cefadroxil
Ultracef
Roxil
Cefadur
Cipadur
Evacef
Neucef
Helicef
Sumacef
Cefadrox
Ibidroxil
Identifiers:
SMILES:
CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChI:
InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1
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 | 363.40 g/mol | CAS Common Chemistry |
| 363.3950000000001 g/mol | RDKit | |
| 363.088891644 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(C)CSC2N1C(=O)C2NC(=O)C(N)C3=CC=C(O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BOEGTKLJZSQCCD-UEKVPHQBSA-N | CAS Common Chemistry |
| Name | Cefadroxil | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 136.45 Ų | RDKit |
| LogP | 0.9908000000000001 | RDKit |
| Molar Refractivity | 92.31480000000003 | RDKit |
