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

Hazards

Danger

H302 Harmful if swallowed92.9% of notifiers
H315 Causes skin irritation92.9% of notifiers
H319 Causes serious eye irritation92.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled64.3% of notifiers
H335 May cause respiratory irritation28.6% of notifiers

Aggregated from 14 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

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

Weigh it out

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

Names and synonyms

5 names

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

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-(4-Methyl-1-piperazinylmethyl)benzoic acid106261-48-7Free base

Similar compounds

1-(4-(Chlorocarbonyl)benzyl)-4-methylpiperazinediium dichloride106261-64-767 % similar 4-(Morpholin-4-ium-4-ylmethyl)benzoate62642-62-061 % similar 4-(4-Methylpiperazino)benzoic acid86620-62-459 % similar Methyl 4-((4-methylpiperazin-1-yl)methyl)benzoate314268-40-157 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chloroprocaine hydrochloride3858-89-7

Elsewhere

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