2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine hydrochloride

C₉H₁₃Cl₂NOCAS 86604-75-3222.11 g/mol

Open in Covalent MOL file

Alkyl halide Ether

Properties

Molecular formula: C₉H₁₃Cl₂NO
Molar mass: 222.11 g/mol
Exact mass: 221.0374 Da
Melting point: 127–128 °C
logP: 2.87Crippen estimate
Polar surface area: 22.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed25% of notifiers
H314 Causes severe skin burns and eye damage58.3% of notifiers
H315 Causes skin irritation25% of notifiers
H317 May cause an allergic skin reaction16.7% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation16.7% of notifiers
H413 May cause long lasting harmful effects to aquatic life16.7% of notifiers

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

86604-75-3

SMILES

COc1c(C)cnc(CCl)c1C.Cl

InChIKey

LCJDHJOUOJSJGS-UHFFFAOYSA-N

InChI

InChI=1S/C9H12ClNO.ClH/c1-6-5-11-8(4-10)7(2)9(6)12-3;/h5H,4H2,1-3H3;1H

Weigh it out

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

Names and synonyms

7 names

Pyridine, 2-(chloromethyl)-4-methoxy-3,5-dimethyl-, hydrochloride (1:1)
Pyridine, 2-(chloromethyl)-4-methoxy-3,5-dimethyl-, hydrochloride
2-(Chloromethyl)-3,5-dimethyl-4-methoxypyridine hydrochloride
CC-993
3,5-Dimethyl-2-chloromethyl-4-methoxypyridine hydrochloride
2-(Chloromethyl)-4-methoxy-3,5-dimethyl-1-pyridinium chloride
3,5-Dimethyl-4-methoxy-2-chloromethyl pyridine hydrochloride

Work with 2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine 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

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.

2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine84006-10-0Free base

Similar compounds

4-Methoxy-3,5-dimethyl-2-pyridinemethanol86604-78-662 % similar 2-Chloromethyl-4-methoxy-3-methylpyridine hydrochloride124473-12-755 % similar 2-Chloromethyl-3,4-dimethoxypyridinium chloride72830-09-249 % similar 2-(Chloromethyl)-3,4-dimethoxypyridine169905-10-642 % similar Omeprazole sulfide73590-85-941 % similar 2-Chloromethyl-4-(3-methoxypropoxy)-3-methylpyridine hydrochloride153259-31-541 % similar Tenatoprazole113712-98-441 % similar (-)-Omeprazole119141-88-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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