3-(4-aminopiperidine-1-carbonyl)phenol hydrochloride

• ChemBase ID: 259275
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(N1CCC(CC1)N)c1cc(O)ccc1.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)c1cccc(c1)O.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c13-10-4-6-14(7-5-10)12(16)9-2-1-3-11(15)8-9;/h1-3,8,10,15H,4-7,13H2;1H
• InChIKey: CBDVRISMWNRNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminopiperidine-1-carbonyl)phenol hydrochloride
• IUPAC Traditional name: 3-(4-aminopiperidine-1-carbonyl)phenol hydrochloride
• Synonyms: 3-[(4-aminopiperidin-1-yl)carbonyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD11858005
• PubChem SID: 164315185
• PubChem CID: 42937264

CALCULATED PROPERTIES

• Acid pKa: 8.789349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.813917
• LogD (pH = 7.4): -1.9282176
• Log P: -0.805066
• Molar Refractivity: 62.2925 cm^3
• Polarizability: 23.770897 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -0.313

Product Information

• Purity: 95%