p-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride

C₁₆H₁₈Cl₂N₂O₄SCAS 113479-65-5405.29 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Amide Ester Ether Lactam Primary amine Sulfide

Properties

Molecular formula: C₁₆H₁₈Cl₂N₂O₄S
Molar mass: 405.29 g/mol
Exact mass: 404.0364 Da
logP: 1.90Crippen estimate
Polar surface area: 81.9 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 5
Stereocentres: R, Rin SMILES atom order

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

113479-65-5

SMILES

COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](N)C(=O)N23)cc1.Cl

InChIKey

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

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Names and synonyms

5 names

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)-
4-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride
7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride

Work with p-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate104146-10-363 % similar Gclh64308-63-040 % similar (6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24701-69-739 % similar 7-ACA957-68-638 % similar (R,R)-7-Amino-3-(1-methylpyrrolidinio)methyl-3-cephem-4-carboxylate hcl780810-20-037 % similar Anisyl acetate104-21-235 % similar (6R-Trans)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid15690-38-735 % similar O-(4-Methoxybenzyl)hydroxylamine hydrochloride876-33-534 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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