2-amino-2-(1-phenylpiperidin-4-yl)acetic acid

• ChemBase ID: 811715
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(C(=O)O)(C1CCN(CC1)c1ccccc1)N
• Canonical SMILES: NC(C(=O)O)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C13H18N2O2/c14-12(13(16)17)10-6-8-15(9-7-10)11-4-2-1-3-5-11/h1-5,10,12H,6-9,14H2,(H,16,17)
• InChIKey: OKVLOPCEQZOIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(1-phenylpiperidin-4-yl)acetic acid
• IUPAC Traditional name: amino(1-phenylpiperidin-4-yl)acetic acid
• Synonyms: 2-AMINO-2-(1-PHENYLPIPERIDIN-4-YL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.530631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1202595
• LogD (pH = 7.4): -0.82703096
• Log P: -0.83091664
• Molar Refractivity: 66.5163 cm^3
• Polarizability: 25.667213 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%