1,6-diamino-4-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 249951
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1(c(cc(cc1=O)C)N)N
• Canonical SMILES: Cc1cc(N)n(c(=O)c1)N
• InChI: InChI=1S/C6H9N3O/c1-4-2-5(7)9(8)6(10)3-4/h2-3H,7-8H2,1H3
• InChIKey: WLBJSXRTEVTGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diamino-4-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1,6-diamino-4-methylpyridin-2-one
• Synonyms: 1,6-diamino-4-methylpyridin-2(1H)-one

Database IDs

• MDL Number: MFCD07330483
• PubChem SID: 164305861
• PubChem CID: 4962808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5414275
• LogD (pH = 7.4): -0.53750217
• Log P: -0.53745186
• Molar Refractivity: 49.7474 cm^3
• Polarizability: 14.354574 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -0.379

Product Information

• Purity: 95%