1-(4-aminophenyl)piperidine-4-carboxylic acid

• ChemBase ID: 116054
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(c2ccc(N)cc2)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C12H16N2O2/c13-10-1-3-11(4-2-10)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8,13H2,(H,15,16)
• InChIKey: LGEIAIUCXVOVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-aminophenyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-aminophenyl)piperidine-4-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 162107014
• PubChem CID: 52903747

CALCULATED PROPERTIES

• Acid pKa: 4.5158405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81364083
• LogD (pH = 7.4): -1.0938869
• Log P: -0.80177027
• Molar Refractivity: 63.5689 cm^3
• Polarizability: 23.445553 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.131

Product Information

• Purity: 95+%
• Salt Data: HCl