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

• ChemBase ID: 180480
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(=O)c(c(cc([nH]1)C)C)CN
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1CN
• InChI: InChI=1S/C8H12N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,4,9H2,1-2H3,(H,10,11)
• InChIKey: PCJPGNCABBDNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 771579-27-2
• MDL Number: MFCD06212597
• PubChem SID: 164236390
• PubChem CID: 7063844

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: 139 - 141°C
• Hydrophobicity(logP): -0.672

Product Information

• Purity: 95%