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Cephalexin Monohydrate
CAS: 23325-78-2 | C16H19N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23325-78-2
- Molecular Formula
- C16H19N3O5S
- Molecular Mass
- 365.41 g/mol
Identifiers
CAS Registry Number
23325-78-2
SMILES
CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1.O
InChI Key
AVGYWQBCYZHHPN-CYJZLJNKSA-N
InChI
InChI=1S/C16H17N3O4S.H2O/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;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1
Names and Synonyms
- Cephalexin Monohydrate Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-phenylacetyl]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-(2-amino-2-phenylacetamido)-3-methyl-8-oxo-, monohydrate, D- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)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)-aminophenylacetyl]amino]-3-methyl-8-oxo-, monohydrate, (6R,7R)- Synonym
- Cephalexin monohydrate Synonym
- Purilex Synonym
- Lexine Synonym
- Rivalexin Synonym
- Pharmexin Synonym
- Cephalexin Asia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.41 g/mol | CAS Common Chemistry |
| 365.4110000000001 g/mol | RDKit | |
| 365.411 g/mol | RDKit | |
| 365.404 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(C)CSC2N1C(=O)C2NC(=O)C(N)C=3C=CC=CC3.O | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N3O4S.H2O/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;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AVGYWQBCYZHHPN-CYJZLJNKSA-N | CAS Common Chemistry |
| Name | Cephalexin 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 | 147.72 Ų | RDKit |
| 150.52 Ų | chempirical lib | |
| LogP | 0.46050000000000063 | RDKit |
| 0.4605 | RDKit | |
| Molar Refractivity | 94.26380000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 365.10454170800006 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
Related
Related molecules
Other compounds with formula C16H19N3O5S.
