4-amino-1-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 811712
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C1(CCN(CC1)c1ccccc1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CCN(CC1)c1ccccc1
• InChI: InChI=1S/C12H16N2O2/c13-12(11(15)16)6-8-14(9-7-12)10-4-2-1-3-5-10/h1-5H,6-9,13H2,(H,15,16)
• InChIKey: FPGAOFXYANTSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 4-amino-1-phenylpiperidine-4-carboxylic acid
• Synonyms: 4-AMINO-1-PHENYLPIPERIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 365554-49-0

CALCULATED PROPERTIES

• Acid pKa: 2.3830802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3138825
• LogD (pH = 7.4): -1.2678088
• Log P: -1.2663724
• Molar Refractivity: 61.9928 cm^3
• Polarizability: 23.827429 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%