4-(4-aminopiperidin-1-yl)benzoic acid dihydrochloride

• ChemBase ID: 279036
• Molecular Formular: C12H18Cl2N2O2
• Molecular Mass: 293.18952
• Monoisotopic Mass: 292.07453319
• SMILES: N1(c2ccc(C(=O)O)cc2)CCC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)c1ccc(cc1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C12H16N2O2.2ClH/c13-10-5-7-14(8-6-10)11-3-1-9(2-4-11)12(15)16;;/h1-4,10H,5-8,13H2,(H,15,16);2*1H
• InChIKey: QAMXMBRWYOTJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminopiperidin-1-yl)benzoic acid dihydrochloride
• IUPAC Traditional name: 4-(4-aminopiperidin-1-yl)benzoic acid dihydrochloride
• Synonyms: 4-(4-aminopiperidin-1-yl)benzoic acid dihydrochloride

Database IDs

• MDL Number: MFCD20233584
• PubChem SID: 164334946
• PubChem CID: 54595108

CALCULATED PROPERTIES

• Acid pKa: 4.726435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3680093
• LogD (pH = 7.4): -1.3138858
• Log P: -1.3144644
• Molar Refractivity: 63.1246 cm^3
• Polarizability: 23.796938 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): -1.339

Product Information

• Purity: 95%