3-(aminomethyl)-4,6-dimethyl-1,2-dihydropyridin-2-one hydrochloride

• ChemBase ID: 250392
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: c1(c(=O)[nH]c(cc1C)C)CN.Cl
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1CN.Cl
• InChI: InChI=1S/C8H12N2O.ClH/c1-5-3-6(2)10-8(11)7(5)4-9;/h3H,4,9H2,1-2H3,(H,10,11);1H
• InChIKey: ZMDPNGUJHPRAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-4,6-dimethyl-1,2-dihydropyridin-2-one hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one hydrochloride
• Synonyms: 3-(aminomethyl)-4,6-dimethylpyridin-2(1H)-one hydrochloride

Database IDs

• MDL Number: MFCD09053337
• PubChem SID: 164306302
• PubChem CID: 43810451

CALCULATED PROPERTIES

• Acid pKa: 11.692332
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2634315
• LogD (pH = 7.4): -1.6904479
• Log P: -0.52980655
• Molar Refractivity: 45.9357 cm^3
• Polarizability: 16.98697 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): -0.672

Product Information

• Purity: 95%
• Salt Data: HCl