2-phenyl-2-(pyrrolidin-1-yl)acetic acid hydrochloride

• ChemBase ID: 14917
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(c1ccccc1)(N1CCCC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C(c1ccccc1)N1CCCC1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15)11(13-8-4-5-9-13)10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9H2,(H,14,15);1H
• InChIKey: YSRMMTTWXDLPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(pyrrolidin-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: phenyl(pyrrolidin-1-yl)acetic acid hydrochloride
• Synonyms: Phenyl-pyrrolidin-1-yl-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD06801210
• PubChem SID: 160978224
• PubChem CID: 6603112

CALCULATED PROPERTIES

• Acid pKa: 1.6447494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72017455
• LogD (pH = 7.4): -0.72077215
• Log P: -0.72015804
• Molar Refractivity: 57.9716 cm^3
• Polarizability: 22.67863 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