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Molecule
Cefadroxil Monohydrate
CAS: 66592-87-8 · C16H19N3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66592-87-8
- Molecular Formula
- C16H19N3O6S
- Molecular Mass
- 381.41 g/mol
Identifiers
CAS Registry Number
66592-87-8
SMILES
CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O
InChI Key
NBFNMSULHIODTC-CYJZLJNKSA-N
InChI
InChI=1S/C16H17N3O5S.H2O/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);1H2/t10-,11-,15-;/m1./s1
Names and Synonyms
- Cefadroxil Monohydrate Synonym
- 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-, hydrate (1:1), (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[amino(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-, monohydrate, [6R-[6α,7β(R*)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-amino(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-, monohydrate, (6R,7R)- Synonym
- Cefadroxil monohydrate Synonym
- Duricef Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.41 g/mol | CAS Common Chemistry |
| 381.41000000000014 g/mol | RDKit | |
| 381.403 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(C)CSC2N1C(=O)C2NC(=O)C(N)C3=CC=C(O)C=C3.O | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N3O5S.H2O/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);1H2/t10-,11-,15-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NBFNMSULHIODTC-CYJZLJNKSA-N | CAS Common Chemistry |
| Melting Point | 197 °C (decomp) | CAS Common Chemistry |
| Name | Cefadroxil monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 167.95 Ų | RDKit |
| 170.75 Ų | chempirical lib | |
| LogP | 0.16610000000000036 | RDKit |
| 0.1661 | RDKit | |
| Molar Refractivity | 95.92860000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 381.099456328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 381.41 g/mol. Edit any field — others recompute live.
