4-Methyl-1-piperazinecarbonyl chloride hydrochloride

C₆H₁₂Cl₂N₂OCAS 55112-42-0199.07 g/mol

Open in Covalent MOL file

Acyl halide Tertiary amine

Properties

Molecular formula: C₆H₁₂Cl₂N₂O
Molar mass: 199.07 g/mol
Exact mass: 198.0327 Da
Melting point: 218–225 °C (decomposes)
Boiling point: 94–96 °C (at 10 Torr)
logP: 1.01Crippen estimate
Polar surface area: 23.6 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed62.3% of notifiers
H311 Toxic in contact with skin62.3% of notifiers
H314 Causes severe skin burns and eye damage96.4% of notifiers
H331 Toxic if inhaled62.3% of notifiers

Aggregated from 167 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

55112-42-0

SMILES

CN1CCN(C(=O)Cl)CC1.Cl

InChIKey

WICNYNXYKZNNSN-UHFFFAOYSA-N

InChI

InChI=1S/C6H11ClN2O.ClH/c1-8-2-4-9(5-3-8)6(7)10;/h2-5H2,1H3;1H

Weigh it out

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

Names and synonyms

7 names

1-Piperazinecarbonyl chloride, 4-methyl-, hydrochloride (1:1)
1-Piperazinecarbonyl chloride, 4-methyl-, monohydrochloride
1-Piperazinecarbonyl chloride, 4-methyl-, hydrochloride
1-Chlorocarbonyl-4-methylpiperazine hydrochloride
4-Methylpiperazinecarbonyl chloride hydrochloride
1-Methylpiperazine-4-carbonyl chloride hydrochloride
4-Methylpiperazine-1-carbonyl chloride monohydrochloride

Work with 4-Methyl-1-piperazinecarbonyl chloride 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.

4-Methyl-1-piperazinecarbonyl chloride39539-66-7Free base

Similar compounds

1-Pyrrolidinecarbonyl chloride1192-63-852 % similar N,N-Bis(2-chloroethyl)carbamic chloride2998-56-348 % similar 1-Chlorocarbonyl-4-piperidinopiperidine hydrochloride143254-82-447 % similar 4-Morpholinecarbonyl chloride15159-40-747 % similar 1-Methylhexahydro-4-azepinone hydrochloride19869-42-245 % similar Diethylcarbamoyl chloride88-10-845 % similar 1-Methyl-4-piperidone1445-73-441 % similar 1-Methylpiperazine dihydrochloride34352-59-541 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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