6-(aminomethyl)-N-methylpyridine-2-carboxamide hydrochloride

• ChemBase ID: 248095
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: n1c(C(=O)NC)cccc1CN.Cl
• Canonical SMILES: CNC(=O)c1cccc(n1)CN.Cl
• InChI: InChI=1S/C8H11N3O.ClH/c1-10-8(12)7-4-2-3-6(5-9)11-7;/h2-4H,5,9H2,1H3,(H,10,12);1H
• InChIKey: WRWCDHUKJKFRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-N-methylpyridine-2-carboxamide hydrochloride
• IUPAC Traditional name: 6-(aminomethyl)-N-methylpyridine-2-carboxamide hydrochloride
• Synonyms: 6-(aminomethyl)-N-methylpyridine-2-carboxamide hydrochloride

Database IDs

• PubChem SID: 164304005
• PubChem CID: 71758387

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -3.086432
• LogD (pH = 7.4): -1.4065117
• Log P: -0.5770196
• Molar Refractivity: 45.4554 cm^3
• Polarizability: 17.478552 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.404158
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.59

Product Information

• Purity: 95%