3-[(piperidin-4-yl)amino]benzoic acid

• ChemBase ID: 275004
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(c1cc(NC2CCNCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)NC1CCNCC1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)9-2-1-3-11(8-9)14-10-4-6-13-7-5-10/h1-3,8,10,13-14H,4-7H2,(H,15,16)
• InChIKey: UWKYYKIZNUWOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(piperidin-4-yl)amino]benzoic acid
• IUPAC Traditional name: 3-(piperidin-4-ylamino)benzoic acid
• Synonyms: 3-(piperidin-4-ylamino)benzoic acid

Database IDs

• MDL Number: MFCD12822170
• PubChem SID: 164330914
• PubChem CID: 54593462

CALCULATED PROPERTIES

• Acid pKa: 4.7915397
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7880886
• LogD (pH = 7.4): -1.7252862
• Log P: -1.726016
• Molar Refractivity: 63.6644 cm^3
• Polarizability: 23.798378 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.928

Product Information

• Purity: 95%