4-(4-Methyl-1-piperazinylmethyl)benzoic acid

C13H18N2O2CAS 106261-48-7234.30 g/mol

Open in Covalent MOL file
NNOOH
Carboxylic acidTertiary amine

Properties

Molecular formula
C13H18N2O2
Molar mass
234.30 g/mol
Exact mass
234.1368 Da
logP
1.13Crippen estimate
Polar surface area
43.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
106261-48-7
SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)O
InChIKey
ZJUXJQSYXBYFFO-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N2O2/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)

Weigh it out

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

Names and synonyms

1 names
  • 4-(4-Methylpiperazin-1-ylmethyl)benzoic acid

Work with 4-(4-Methyl-1-piperazinylmethyl)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

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-piperazinyl)methyl)benzoic acid dihydrochloride106261-49-8Salt

Similar compounds

4-(Morpholin-4-ium-4-ylmethyl)benzoate62642-62-066 % similar 4-(4-Methylpiperazino)benzoic acid86620-62-463 % similar Methyl 4-((4-methylpiperazin-1-yl)methyl)benzoate314268-40-161 % similar 1-(4-(Chlorocarbonyl)benzyl)-4-methylpiperazinediium dichloride106261-64-760 % similar 4-Ethylbenzoic acid619-64-751 % similar 4-(Dimethylamino)benzoic acid619-84-151 % similar 3-(4-Methyl-1-piperazinyl)benzoic acid215309-01-650 % similar 4-Propylbenzoic acid2438-05-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-3-Amino-1-N-cbz-piperidine1044560-96-4 Benzyl 1,4-diazepane-1-carboxylate117009-97-9 (S)-2-(Aminomethyl)-1-cbz-pyrrolidine119020-03-0 4-Amino-piperidine-1-carboxylic acid benzyl ester120278-07-1 Lenacil2164-08-1 3-Cbz-aminopiperidine hcl31648-54-1 Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate612493-87-5 Phenylmethyl 3-amino-1-piperidinecarboxylate711002-74-3

Elsewhere

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