2-amino-5-(piperidin-1-yl)benzamide

• ChemBase ID: 252908
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1(cc(N2CCCCC2)ccc1N)C(=O)N
• Canonical SMILES: NC(=O)c1cc(ccc1N)N1CCCCC1
• InChI: InChI=1S/C12H17N3O/c13-11-5-4-9(8-10(11)12(14)16)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,13H2,(H2,14,16)
• InChIKey: PGGDQCIHDBLJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(piperidin-1-yl)benzamide
• IUPAC Traditional name: 2-amino-5-(piperidin-1-yl)benzamide
• Synonyms: 2-amino-5-piperidin-1-ylbenzamide

Database IDs

• CAS Number: 314768-97-3
• MDL Number: MFCD08691225
• PubChem SID: 164308818
• PubChem CID: 10727606

CALCULATED PROPERTIES

• Acid pKa: 14.993885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91069764
• LogD (pH = 7.4): 1.5823356
• Log P: 1.6033702
• Molar Refractivity: 66.4074 cm^3
• Polarizability: 23.918196 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%