(+-)-Clopidogrel bisulfate

C₁₆H₁₈ClNO₆S₂CAS 135046-48-9419.89 g/mol

Open in Covalent MOL file

Aryl halide Ester Tertiary amine

Properties

Molecular formula: C₁₆H₁₈ClNO₆S₂
Molar mass: 419.89 g/mol
Exact mass: 419.0264 Da
logP: 3.02Crippen estimate
Polar surface area: 104.1 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation50% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H411 Toxic to aquatic life with long lasting effects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, P501

Identifiers

CAS number

135046-48-9

SMILES

COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O

InChIKey

FDEODCTUSIWGLK-UHFFFAOYSA-N

InChI

InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

(±)-Clopidogrel bisulfate
Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, sulfate (1:1)
(±)-Methyl (2-chlorophenyl)(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate hydrogen sulfate salt (1:1)
Methyl 2-(2-Chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate hydrogen sulfate
(RS)-Clopidogrel bisulfate

Work with (+-)-Clopidogrel bisulfate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Clopidogrel113665-84-2Free base, defined stereoisomer Clopidogrel bisulfate120202-66-6Defined stereoisomer (R)-Clopidogrel bisulfate120202-71-3Defined stereoisomer Clopidogrel (-)-(1R)-camphor-10 sulfonate120202-68-8Salt, defined stereoisomer

Similar compounds

Ticlopidine55142-85-341 % similar Methyl (2S)-2-(2-chlorophenyl)-2-((2-(thiophen-2-YL)ethyl)amino)acetate hydrochloride141109-19-540 % similar Methyl (alphaS)-alpha-amino-2-chlorobenzeneacetate141109-14-039 % similar Methyl (2R)-2-amino-2-(2-chlorophenyl)acetate141109-16-239 % similar Methyl α-bromo-2-chlorobenzeneacetate85259-19-439 % similar Ticlopidine hydrochloride53885-35-139 % similar Benzeneacetic acid, α-amino-2-chloro-, methyl ester, (αS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)141109-15-136 % similar Prasugrel150322-43-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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