3-(pyrrolidin-1-ylmethyl)benzoic acid

• ChemBase ID: 261698
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(c1cc(CN2CCCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2,(H,14,15)
• InChIKey: PWICTTOVWSNXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)benzoic acid
• Synonyms: 3-(pyrrolidin-1-ylmethyl)benzoic acid

Database IDs

• MDL Number: MFCD05841592
• PubChem SID: 164317608
• PubChem CID: 16775864

CALCULATED PROPERTIES

• Acid pKa: 3.4757812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7542255
• LogD (pH = 7.4): -0.7584213
• Log P: -0.7521184
• Molar Refractivity: 59.3979 cm^3
• Polarizability: 22.650192 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.083

Product Information

• Purity: 95%