4-(piperidin-4-yl)benzoic acid hydrochloride

• ChemBase ID: 294430
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: O=C(O)c1ccc(C2CCNCC2)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCNCC1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10;/h1-4,10,13H,5-8H2,(H,14,15);1H
• InChIKey: VVWYZHFWAUQTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 4-(piperidin-4-yl)benzoic acid hydrochloride
• Synonyms: 4-(Piperidin-4-yl)benzoic acid hydrochloride; 4-(4'-CARBOXYPHENYL)PIPERIDINE HCL

Database IDs

• CAS Number: 149353-84-4
• MDL Number: MFCD08460726
• PubChem SID: 180679961
• PubChem CID: 19381764

CALCULATED PROPERTIES

• Acid pKa: 4.169434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7518292
• LogD (pH = 7.4): -0.73646206
• Log P: -0.73628134
• Molar Refractivity: 58.7352 cm^3
• Polarizability: 22.575958 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%