4-Piperidin-1-yl-benzoic acid

C₁₂H₁₅NO₂CAS 22090-24-0205.26 g/mol

Open in Covalent MOL file

Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₂H₁₅NO₂
Molar mass: 205.26 g/mol
Exact mass: 205.1103 Da
logP: 2.38Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed28.3% of notifiers
H315 Causes skin irritation98.1% of notifiers
H318 Causes serious eye damage71.7% of notifiers
H319 Causes serious eye irritation26.4% of notifiers
H335 May cause respiratory irritation98.1% of notifiers

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22090-24-0

SMILES

C1CCN(CC1)C2=CC=C(C=C2)C(=O)O

InChIKey

DGJNUESQBVPXAY-UHFFFAOYSA-N

InChI

InChI=1S/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)

Weigh it out

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

Names and synonyms

1 names

4-(Piperidin-1-yl)benzoic acid

Work with 4-Piperidin-1-yl-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 acid22090-27-396 % similar 4-Morpholinobenzoic acid7470-38-470 % similar 4-(4-Methylpiperazino)benzoic acid86620-62-468 % similar 4-(Diethylamino)benzoic acid5429-28-764 % similar 4,4',4''-Nitrilotribenzoic acid118996-38-660 % similar 4′-Piperidinoacetophenone10342-85-559 % similar Terephthalic acid100-21-056 % similar 4′,4′′′,4′′′′′-Nitrilotris[[1,1′-biphenyl]-4-carboxylic acid]1239602-35-755 % similar

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

Same formula

N-Phenyl-isobutyloylacetamide124401-38-3 Methyl 4-pyrrolidin-1-ylbenzoate129414-26-2 1-Benzyl-2-(methoxycarbonyl)azetidine18085-37-5 3,4-Diethoxybenzeneacetonitrile27472-21-5 N-Benzyl-L-proline31795-93-4 4-Phenyl-4-piperidinecarboxylic acid3627-45-0 4′-Morpholinoacetophenone39910-98-0 N-Benzyl-3-pyrrolidinecarboxylic acid5731-18-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook