3-amino-4-(piperidin-1-yl)benzamide

• ChemBase ID: 13048
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1c(c(cc(c1)C(=O)N)N)N1CCCCC1
• Canonical SMILES: Nc1cc(ccc1N1CCCCC1)C(=O)N
• InChI: InChI=1S/C12H17N3O/c13-10-8-9(12(14)16)4-5-11(10)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,13H2,(H2,14,16)
• InChIKey: PMPIUPQQXZIRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(piperidin-1-yl)benzamide
• IUPAC Traditional name: 3-amino-4-(piperidin-1-yl)benzamide
• Synonyms: 3-amino-4-(piperidin-1-yl)benzamide; 3-Amino-4-piperidin-1-yl-benzamide

Database IDs

• MDL Number: MFCD03274505
• PubChem SID: 160976355
• PubChem CID: 2060063

CALCULATED PROPERTIES

• Acid pKa: 15.3913555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94506884
• LogD (pH = 7.4): 0.95326465
• Log P: 0.95337015
• Molar Refractivity: 66.4074 cm^3
• Polarizability: 23.91795 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): 0.645

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%