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Cefroxadine
CAS: 51762-05-1 | C16H19N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51762-05-1
Molecular Formula:
C16H19N3O5S
Molecular Mass:
365.41 g/mol
Names and Synonyms:
Cefroxadine
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-methoxy-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(amino-1,4-cyclohexadien-1-ylacetyl)amino]-3-methoxy-8-oxo-, [6R-[6α,7β(R*)]]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-amino-1,4-cyclohexadien-1-ylacetyl]amino]-3-methoxy-8-oxo-, (6R,7R)-
(6R,7R)-7-[[(2R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CGP 9000
Cefroxadine
Oraspor
Identifiers:
SMILES:
COC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChI:
InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
Key Properties
Melting Point
170 °C (decomp)
CAS Common Chemistry
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 | 365.41 g/mol | CAS Common Chemistry |
| 365.4110000000001 g/mol | RDKit | |
| 365.104541708 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(OC)CSC2N1C(=O)C2NC(=O)C(N)C3=CCC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/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=RDMOROXKXONCAL-UEKVPHQBSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | Cefroxadine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 125.45 Ų | RDKit |
| LogP | 0.7729000000000001 | RDKit |
| Molar Refractivity | 93.04700000000004 | RDKit |
