3-amino-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 63268
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(=O)n(cccc1N)C
• Canonical SMILES: Cn1cccc(c1=O)N
• InChI: InChI=1S/C6H8N2O/c1-8-4-2-3-5(7)6(8)9/h2-4H,7H2,1H3
• InChIKey: IHSBTHXDCVIBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-1-methylpyridin-2-one
• Synonyms: 3-Amino-1-methylpyridin-2(1H)-one; 3-amino-1-methyl-1,2-dihydropyridin-2-one

Database IDs

• CAS Number: 33631-01-5
• MDL Number: MFCD12402373
• PubChem SID: 162029007
• PubChem CID: 15692208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6434743
• LogD (pH = 7.4): -0.64346737
• Log P: -0.6434673
• Molar Refractivity: 36.5669 cm^3
• Polarizability: 12.922327 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): -0.813

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%