2-(pyrrolidin-1-ylmethyl)benzoic acid hydrochloride

• ChemBase ID: 30956
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(c1c(CN2CCCC2)cccc1)O.Cl
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCC1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15)11-6-2-1-5-10(11)9-13-7-3-4-8-13;/h1-2,5-6H,3-4,7-9H2,(H,14,15);1H
• InChIKey: WXFZSSSEQJNWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-ylmethyl)benzoic acid hydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)benzoic acid hydrochloride
• Synonyms: 2-Pyrrolidin-1-ylmethyl-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD11506535
• PubChem SID: 160994263
• PubChem CID: 46736473

CALCULATED PROPERTIES

• Acid pKa: 3.124955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7538489
• LogD (pH = 7.4): -0.75569373
• Log P: -0.7529049
• Molar Refractivity: 59.3979 cm^3
• Polarizability: 22.650515 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false