4-(1-Pyrrolidinyl)benzoic acid

C₁₁H₁₃NO₂CAS 22090-27-3191.23 g/mol

Open in Covalent MOL file

Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₁H₁₃NO₂
Molar mass: 191.23 g/mol
Exact mass: 191.0946 Da
logP: 1.99Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

22090-27-3

SMILES

C1CCN(C1)C2=CC=C(C=C2)C(=O)O

InChIKey

KPCBFFYRSJPCJH-UHFFFAOYSA-N

InChI

InChI=1S/C11H13NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)

Weigh it out

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

Names and synonyms

1 names

4-(Pyrrolidin-1-yl)benzoic acid

Work with 4-(1-Pyrrolidinyl)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-Piperidin-1-yl-benzoic acid22090-24-096 % similar 4-Morpholinobenzoic acid7470-38-472 % similar 4-(4-Methylpiperazino)benzoic acid86620-62-470 % similar 4-(Diethylamino)benzoic acid5429-28-766 % similar 4,4',4''-Nitrilotribenzoic acid118996-38-662 % similar Terephthalic acid100-21-058 % similar 4′,4′′′,4′′′′′-Nitrilotris[[1,1′-biphenyl]-4-carboxylic acid]1239602-35-756 % similar 4-(Dimethylamino)benzoic acid619-84-156 % similar

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

Same formula

(1,2,3,4-Tetrahydro-isoquinolin-1-yl)-acetic acid105400-81-5 (3R)-3-Phenyl-L-proline118758-48-8 4-Morpholinobenzaldehyde1204-86-0 4-Formyl-N-(1-methylethyl)benzamide13255-50-0 4-(Dimethylamino)cinnamic acid1552-96-1 N-(4-Methylphenyl)-3-oxobutanamide2415-85-2 (R)-2-Amino-5-phenylpent-4-enoic acid264903-53-9 2-Amino-5-phenyl-(2s)-4-pentenoic acid267650-37-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook