1-amino-4-methyl-1,2,3,6-tetrahydropyridine-2,6-dione

• ChemBase ID: 799109
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: N1(C(=O)CC(=CC1=O)C)N
• Canonical SMILES: CC1=CC(=O)N(C(=O)C1)N
• InChI: InChI=1S/C6H8N2O2/c1-4-2-5(9)8(7)6(10)3-4/h2H,3,7H2,1H3
• InChIKey: KEELRYDXZDQGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-methyl-1,2,3,6-tetrahydropyridine-2,6-dione
• IUPAC Traditional name: 1-amino-4-methyl-3H-pyridine-2,6-dione
• Synonyms: 1-amino-4-methylpyridine-2,6(1H,3H)-dione

Database IDs

• CAS Number: 327070-43-9

CALCULATED PROPERTIES

• Acid pKa: 6.0636897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70971024
• LogD (pH = 7.4): -1.9543725
• Log P: -0.6041938
• Molar Refractivity: 36.7418 cm^3
• Polarizability: 13.569316 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%