4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid dihydrochloride

C₁₃H₂₀Cl₂N₂O₂CAS 106261-49-8307.21 g/mol

Open in Covalent MOL file

Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₃H₂₀Cl₂N₂O₂
Molar mass: 307.21 g/mol
Exact mass: 306.0902 Da
Melting point: 309–311 °C
logP: 1.98Crippen estimate
Polar surface area: 43.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Identifiers

CAS number

106261-49-8

SMILES

CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.Cl.Cl

InChIKey

ISHROKOWRJDOSN-UHFFFAOYSA-N

InChI

InChI=1S/C13H18N2O2.2ClH/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H

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

Names and synonyms

4 names

Benzoic acid, 4-[(4-methyl-1-piperazinyl)methyl]-, hydrochloride (1:2)
Benzoic acid, 4-[(4-methyl-1-piperazinyl)methyl]-, dihydrochloride
4-(4-Methylpiperazinomethyl)benzoic acid dihydrochloride
4-[(4-Methylpiperazinyl)methyl]benzoic acid dihydrochloride

Work with 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid dihydrochloride

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-(4-Methyl-1-piperazinylmethyl)benzoic acid106261-48-791 % similar 4-(4-Methylpiperazinylmethyl)benzoyl chloride dihydrochloride106261-64-767 % similar 1-Methyl-4-(phenylmethyl)piperazine hydrochloride (1:1)374898-00-756 % similar 4-Ethylbenzoic acid619-64-748 % similar 4-(Dimethylamino)benzoic acid619-84-148 % similar 3-(4-Methyl-1-piperazinyl)benzoic acid215309-01-647 % similar 4-Propylbenzoic acid2438-05-346 % similar 4-(Hydroxymethyl)benzoic acid3006-96-045 % similar

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

Same formula

Chloroprocaine hydrochloride3858-89-7

Elsewhere

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