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Molecule
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
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Basic Information
- CAS Registry Number
- 113479-65-5
- Molecular Formula
- C16H18Cl2N2O4S
- Molecular Mass
- 405.30 g/mol
Identifiers
CAS Registry Number
113479-65-5
SMILES
COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](N)C(=O)N23)cc1.Cl
InChI Key
LYIIGHOYDRRHAJ-XRZFDKQNSA-N
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
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)- Systematic 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)- Synonym
- 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)- Synonym
- 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)- Synonym
- p-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride Synonym
- 4-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride Synonym
- 7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.30 g/mol | CAS Common Chemistry |
| 405.30300000000005 g/mol | RDKit | |
| 405.303 g/mol | RDKit | |
| 405.29 g/mol | chempirical lib | |
| 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 |
| 1.8955 | RDKit | |
| Molar Refractivity | 98.85140000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 404.036433416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 405.30 g/mol. Edit any field — others recompute live.
