5-amino-2-(piperidin-1-yl)benzoic acid

• ChemBase ID: 11230
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(c(N2CCCCC2)ccc(c1)N)C(=O)O
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C12H16N2O2/c13-9-4-5-11(10(8-9)12(15)16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2,(H,15,16)
• InChIKey: WCAYESUQYQHNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-amino-2-(piperidin-1-yl)benzoic acid
• Synonyms: 5-Amino-2-piperidin-1-yl-benzoic acid; 5-amino-2-(piperidin-1-yl)benzoic acid

Database IDs

• CAS Number: 65989-46-0
• MDL Number: MFCD02221773
• PubChem SID: 160974537
• PubChem CID: 808777

CALCULATED PROPERTIES

• Acid pKa: 0.44844195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06526231
• LogD (pH = 7.4): -0.3350329
• Log P: 0.056348525
• Molar Refractivity: 64.5852 cm^3
• Polarizability: 23.417665 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false