4-(4-Methylpiperazino)benzoic acid

C₁₂H₁₆N₂O₂CAS 86620-62-4220.27 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
logP: 1.14Crippen estimate
Polar surface area: 43.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

86620-62-4

SMILES

CN1CCN(CC1)C2=CC=C(C=C2)C(=O)O

InChIKey

UCFZVQHKTRSZMM-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

4-(4-Methylpiperazin-1-yl)benzoic acid

Work with 4-(4-Methylpiperazino)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-(1-Pyrrolidinyl)benzoic acid22090-27-370 % similar 4-Piperidin-1-yl-benzoic acid22090-24-068 % similar 1-[4-(4-Methyl-1-piperazinyl)phenyl]ethanone26586-55-064 % similar 4-Morpholinobenzoic acid7470-38-464 % similar 4-(4-Methyl-1-piperazinylmethyl)benzoic acid106261-48-763 % similar 4-(Diethylamino)benzoic acid5429-28-763 % similar 4-(Dimethylamino)benzoic acid619-84-159 % similar 4-((4-Methyl-1-piperazinyl)methyl)benzoic acid dihydrochloride106261-49-859 % 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 3-(4-Methyl-1-piperazinyl)benzoic acid215309-01-6 Benzyl piperazine-1-carboxylate31166-44-6 1-Piperonylpiperazine32231-06-4

Elsewhere

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