Deschloroketamine hydrochloride

C₁₃H₁₈ClNOCAS 4631-27-0239.74 g/mol

Open in Covalent MOL file

Ketone Secondary amine

Properties

Molecular formula: C₁₃H₁₈ClNO
Molar mass: 239.74 g/mol
Exact mass: 239.1077 Da
Melting point: 255–257 °C
logP: 2.67Crippen estimate
Polar surface area: 29.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4631-27-0

SMILES

CNC1(c2ccccc2)CCCCC1=O.Cl

InChIKey

KJMDOBYGKOIRQI-UHFFFAOYSA-N

InChI

InChI=1S/C13H17NO.ClH/c1-14-13(10-6-5-9-12(13)15)11-7-3-2-4-8-11;/h2-4,7-8,14H,5-6,9-10H2,1H3;1H

Weigh it out

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

Names and synonyms

2 names

Cyclohexanone, 2-(methylamino)-2-phenyl-, hydrochloride (1:1)
Cyclohexanone, 2-(methylamino)-2-phenyl-, hydrochloride

Work with Deschloroketamine 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

Ketamine hydrochloride1867-66-967 % similar (R)-(+)-Ketamine hydrochloride33795-24-367 % similar 2-(2-Fluorophenyl)-2-(methylamino)cyclohexanone111982-50-460 % similar Tiletamine hydrochloride14176-50-249 % similar Tiletamine14176-49-943 % similar 2-Chloro-2-methylcyclohexan-1-one10409-46-837 % similar 1-Phenylcyclopentanecarboxylic acid77-55-436 % similar 1-Phenylcyclohexanecarboxylic acid1135-67-736 % similar

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

Same formula

4-Acetyl-4-phenylpiperidine hydrochloride10315-03-4 (±)-Bupropion34911-55-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook