4-(pyrrolidin-1-ylmethyl)benzoic acid

• ChemBase ID: 14936
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(CN2CCCC2)ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6H,1-2,7-9H2,(H,14,15)
• InChIKey: DOEIPZUTRVMWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)benzoic acid
• Synonyms: 4-(pyrrolidin-1-ylmethyl)benzoic acid; 4-Pyrrolidin-1-ylmethyl-benzoic acid; 4-(1-pyrrolidinylmethyl)benzoic acid; 4-(Pyrrolidin-1-ylmethyl)benzoic acid 97%

Database IDs

• CAS Number: 159691-25-5; 159691-22-5
• MDL Number: MFCD05240081
• PubChem SID: 160978243
• PubChem CID: 1092976

CALCULATED PROPERTIES

• Acid pKa: 3.5869784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75630194
• LogD (pH = 7.4): -0.7551535
• Log P: -0.75330716
• Molar Refractivity: 59.3979 cm^3
• Polarizability: 22.65014 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183.5-185°C; 189 - 191°C
• Hydrophobicity(logP): 0.083

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%