4-amino-N-phenylpiperidine-1-carboxamide hydrochloride

• ChemBase ID: 33891
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: C(=O)(N1CCC(CC1)N)Nc1ccccc1.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)Nc1ccccc1.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c13-10-6-8-15(9-7-10)12(16)14-11-4-2-1-3-5-11;/h1-5,10H,6-9,13H2,(H,14,16);1H
• InChIKey: DIEFVAGVZYKLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-phenylpiperidine-1-carboxamide hydrochloride
• IUPAC Traditional name: 4-amino-N-phenylpiperidine-1-carboxamide hydrochloride
• Synonyms: 4-Amino-N-phenylpiperidine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD08729305
• PubChem SID: 160997198
• PubChem CID: 17221657

CALCULATED PROPERTIES

• Acid pKa: 13.424357
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4818842
• LogD (pH = 7.4): -1.9129102
• Log P: 0.5359406
• Molar Refractivity: 64.7729 cm^3
• Polarizability: 24.505367 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -0.137

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl