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

• ChemBase ID: 13047
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1(ccc(c(c1)C(=O)N)N1CCCCC1)N
• Canonical SMILES: Nc1ccc(c(c1)C(=O)N)N1CCCCC1
• InChI: InChI=1S/C12H17N3O/c13-9-4-5-11(10(8-9)12(14)16)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,13H2,(H2,14,16)
• InChIKey: LUAYPIWXMDEQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50891-33-3
• MDL Number: MFCD03042683
• PubChem SID: 160976354
• PubChem CID: 845164

CALCULATED PROPERTIES

• Acid pKa: 14.944446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8110475
• LogD (pH = 7.4): 0.95125306
• Log P: 0.95337015
• Molar Refractivity: 66.4074 cm^3
• Polarizability: 23.918276 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false