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5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, 7-Amino-3-(Chloromethyl)-8-Oxo-, (4-Methoxyphenyl)Methyl Ester, Hydrochloride (1:1), (6R,7R)-
CAS: 113479-65-5 | C16H18Cl2N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113479-65-5
Molecular Formula:
C16H18Cl2N2O4S
Molecular Mass:
405.30 g/mol
Names and Synonyms:
5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, 7-Amino-3-(Chloromethyl)-8-Oxo-, (4-Methoxyphenyl)Methyl Ester, Hydrochloride (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl ester, hydrochloride (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl ester, monohydrochloride, (6R-trans)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl ester, monohydrochloride, (6R,7R)-
p-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride
4-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride
7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride
Identifiers:
SMILES:
COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](N)C(=O)N23)cc1.Cl
InChI:
InChI=1S/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H/t12-,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 | 405.30 g/mol | CAS Common Chemistry |
| 405.30300000000005 g/mol | RDKit | |
| 404.036433416 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC1=CC=C(OC)C=C1)C2=C(CCl)CSC3N2C(=O)C3N | CAS Common Chemistry |
| InChI | InChI=1S/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H/t12-,15-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LYIIGHOYDRRHAJ-XRZFDKQNSA-N | CAS Common Chemistry |
| Name | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl ester, hydrochloride (1:1), (6R,7R)- | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.86 Ų | RDKit |
| LogP | 1.8954999999999997 | RDKit |
| Molar Refractivity | 98.85140000000001 | RDKit |
