5-(aminomethyl)pyridine-2-carboxamide

• ChemBase ID: 282530
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: n1c(C(=O)N)ccc(c1)CN
• Canonical SMILES: NCc1ccc(nc1)C(=O)N
• InChI: InChI=1S/C7H9N3O/c8-3-5-1-2-6(7(9)11)10-4-5/h1-2,4H,3,8H2,(H2,9,11)
• InChIKey: BQWIQQOYKOABHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 5-(aminomethyl)pyridine-2-carboxamide
• Synonyms: 5-(aminomethyl)pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD18089638
• PubChem SID: 180668061
• PubChem CID: 12992978

CALCULATED PROPERTIES

• Acid pKa: 14.0620575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8043842
• LogD (pH = 7.4): -2.5418198
• Log P: -0.8821676
• Molar Refractivity: 41.0809 cm^3
• Polarizability: 15.641502 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.904

Product Information

• Purity: 95%