3-amino-4-(piperidin-1-yl)benzoic acid

• ChemBase ID: 12787
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1c(c(cc(c1)C(=O)O)N)N1CCCCC1
• Canonical SMILES: Nc1cc(ccc1N1CCCCC1)C(=O)O
• InChI: InChI=1S/C12H16N2O2/c13-10-8-9(12(15)16)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2,(H,15,16)
• InChIKey: DFGNBCGBUAHIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-amino-4-(piperidin-1-yl)benzoic acid
• Synonyms: 3-amino-4-piperidin-1-ylbenzoic acid; 3-amino-4-(piperidin-1-yl)benzoic acid; 3-Amino-4-piperidin-1-yl-benzoic acid

Database IDs

• CAS Number: 26586-27-6
• MDL Number: MFCD02225752
• PubChem SID: 160976094
• PubChem CID: 808767

CALCULATED PROPERTIES

• Acid pKa: 5.412962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3924861
• LogD (pH = 7.4): -0.2380387
• Log P: 1.7603128
• Molar Refractivity: 64.5852 cm^3
• Polarizability: 23.417255 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