2-(4-hydroxypiperidin-1-yl)-2-phenylacetic acid hydrochloride

• ChemBase ID: 269304
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: N1(C(C(=O)O)c2ccccc2)CCC(CC1)O.Cl
• Canonical SMILES: OC1CCN(CC1)C(c1ccccc1)C(=O)O.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c15-11-6-8-14(9-7-11)12(13(16)17)10-4-2-1-3-5-10;/h1-5,11-12,15H,6-9H2,(H,16,17);1H
• InChIKey: RIHZGNJVXMZYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxypiperidin-1-yl)-2-phenylacetic acid hydrochloride
• IUPAC Traditional name: (4-hydroxypiperidin-1-yl)(phenyl)acetic acid hydrochloride
• Synonyms: 2-(4-hydroxypiperidin-1-yl)-2-phenylacetic acid hydrochloride

Database IDs

• MDL Number: MFCD16817546
• PubChem SID: 164325214
• PubChem CID: 50988803

CALCULATED PROPERTIES

• Acid pKa: 1.5497943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8068156
• LogD (pH = 7.4): -1.810189
• Log P: -1.8068732
• Molar Refractivity: 64.1549 cm^3
• Polarizability: 25.14775 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.467

Product Information

• Purity: 95%