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Cefaclor Monohydrate
CAS: 70356-03-5 | C15H16ClN3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70356-03-5
Molecular Formula:
C15H16ClN3O5S
Molecular Mass:
385.83 g/mol
Names and Synonyms:
Cefaclor Monohydrate
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-, hydrate (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-chloro-8-oxo-, monohydrate, [6R-[6α,7β(R*)]]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-aminophenylacetyl]amino]-3-chloro-8-oxo-, monohydrate, (6R,7R)-
Cephaclor monohydrate
Cefaclor monohydrate
Keflor
Identifiers:
SMILES:
N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O
InChI:
InChI=1S/C15H14ClN3O4S.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1H2/t9-,10-,14-;/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 | 385.83 g/mol | CAS Common Chemistry |
| 385.82900000000006 g/mol | RDKit | |
| 385.04991929199997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(Cl)CSC2N1C(=O)C2NC(=O)C(N)C=3C=CC=CC3.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H14ClN3O4S.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1H2/t9-,10-,14-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WKJGTOYAEQDNIA-IOOZKYRYSA-N | CAS Common Chemistry |
| Name | Cefaclor monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 147.72000000000003 Ų | RDKit |
| LogP | 0.6368999999999996 | RDKit |
| Molar Refractivity | 94.4428 | RDKit |
