N-(2-aminoethyl)pyridine-3-carboxamide

• ChemBase ID: 257799
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=O)(c1cnccc1)NCCN
• Canonical SMILES: NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C8H11N3O/c9-3-5-11-8(12)7-2-1-4-10-6-7/h1-2,4,6H,3,5,9H2,(H,11,12)
• InChIKey: RTIXFTKDETURTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)pyridine-3-carboxamide
• Synonyms: N-(2-aminoethyl)nicotinamide

Database IDs

• CAS Number: 939-53-7
• MDL Number: MFCD03724093
• PubChem SID: 164313709
• PubChem CID: 571799

CALCULATED PROPERTIES

• Acid pKa: 13.830185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.913934
• LogD (pH = 7.4): -2.714943
• Log P: -0.96709406
• Molar Refractivity: 45.826 cm^3
• Polarizability: 17.477215 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): -0.379

Product Information

• Purity: 95%