3-(4-Methyl-1-piperazinyl)benzoic acid

C₁₂H₁₆N₂O₂CAS 215309-01-6220.27 g/mol

Open in Covalent MOL file

Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₂H₁₆N₂O₂
Molar mass: 220.27 g/mol
Exact mass: 220.1212 Da
Melting point: 220 °C (decomposes)
logP: 1.14Crippen estimate
Polar surface area: 43.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H331 Toxic if inhaled100% of notifiers

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

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

215309-01-6

SMILES

CN1CCN(c2cccc(C(=O)O)c2)CC1

InChIKey

HALATUFUWLWCQV-UHFFFAOYSA-N

InChI

InChI=1S/C12H16N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 3-(4-methyl-1-piperazinyl)-
3-(4-Methylpiperazin-1-yl)benzoic acid

Work with 3-(4-Methyl-1-piperazinyl)benzoic acid

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-Methylpiperazino)benzoic acid86620-62-468 % similar 3-(Dimethylamino)benzoic acid99-64-963 % similar Isophthalic acid121-91-551 % similar 3-(Chloromethyl)benzoic acid31719-77-451 % similar 3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoic acid17057-07-751 % similar 4-(4-Methyl-1-piperazinylmethyl)benzoic acid106261-48-750 % similar 3-(4-Methyl-1-piperazinyl)benzenemethanamine672325-37-049 % similar 3-Chlorobenzoic acid535-80-849 % similar

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

Same formula

(S)-1-Cbz-3-aminopyrrolidine122536-72-5 Phenylmethyl (3R)-3-amino-1-pyrrolidinecarboxylate122536-73-6 3-Amino-1-benzylpyrrolidine-3-carboxylic acid145602-87-5 (S)-3-N-Cbz-aminopyrrolidine176970-12-0 Phenylmethyl 3-amino-1-pyrrolidinecarboxylate185057-50-5 Benzyl piperazine-1-carboxylate31166-44-6 1-Piperonylpiperazine32231-06-4 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone67914-60-7

Elsewhere

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