3-amino-1-benzylpiperidine-3-carboxylic acid

• ChemBase ID: 812930
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1CCN(CC1(C(=O)O)N)Cc1ccccc1
• Canonical SMILES: OC(=O)C1(N)CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c14-13(12(16)17)7-4-8-15(10-13)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10,14H2,(H,16,17)
• InChIKey: SIHICTGIUNQECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-benzylpiperidine-3-carboxylic acid
• Synonyms: 3-AMINO-1-BENZYL-3-PIPERIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 13725-02-5

CALCULATED PROPERTIES

• Acid pKa: 1.807388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4917448
• LogD (pH = 7.4): -1.2166668
• Log P: -1.2220333
• Molar Refractivity: 65.8861 cm^3
• Polarizability: 26.04929 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%