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

• ChemBase ID: 14867
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(c1ccccc1)(N1CCCCC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C(c1ccccc1)N1CCCCC1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c15-13(16)12(11-7-3-1-4-8-11)14-9-5-2-6-10-14;/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,15,16);1H
• InChIKey: MULQQZUACAAXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 107416-50-2
• MDL Number: MFCD06801198
• PubChem SID: 160978174
• PubChem CID: 16189437

CALCULATED PROPERTIES

• Acid pKa: 1.7071826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27540413
• LogD (pH = 7.4): -0.27624273
• Log P: -0.2753891
• Molar Refractivity: 62.5726 cm^3
• Polarizability: 24.52046 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