2-(aminomethyl)-3,5-dimethyl-1,4-dihydropyridin-4-one hydrochloride

• ChemBase ID: 34080
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: c1([nH]cc(c(=O)c1C)C)CN.Cl
• Canonical SMILES: Cc1c(CN)[nH]cc(c1=O)C.Cl
• InChI: InChI=1S/C8H12N2O.ClH/c1-5-4-10-7(3-9)6(2)8(5)11;/h4H,3,9H2,1-2H3,(H,10,11);1H
• InChIKey: DUUJVEUVWSGZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-3,5-dimethyl-1,4-dihydropyridin-4-one hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-3,5-dimethyl-1H-pyridin-4-one hydrochloride
• Synonyms: 2-(Aminomethyl)-3,5-dimethylpyridin-4(1H)-one hydrochloride

Database IDs

• MDL Number: MFCD12026994
• PubChem SID: 160997387
• PubChem CID: 44120516

CALCULATED PROPERTIES

• Acid pKa: 10.403857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7178872
• LogD (pH = 7.4): -1.2556561
• Log P: -0.06784748
• Molar Refractivity: 45.3509 cm^3
• Polarizability: 16.98697 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false