3-amino-5-bromo-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 63267
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: c1c(cc(c(=O)n1C)N)Br
• Canonical SMILES: Brc1cn(C)c(=O)c(c1)N
• InChI: InChI=1S/C6H7BrN2O/c1-9-3-4(7)2-5(8)6(9)10/h2-3H,8H2,1H3
• InChIKey: KRUDZWOELKQDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromo-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-5-bromo-1-methylpyridin-2-one
• Synonyms: 3-Amino-5-bromo-1-methylpyridin-2(1H)-one; 3-amino-5-bromo-1-methyl-1,2-dihydropyridin-2-one

Database IDs

• CAS Number: 910543-72-5
• MDL Number: MFCD09835082
• PubChem SID: 162029006
• PubChem CID: 52911268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.029833512
• LogD (pH = 7.4): 0.029837044
• Log P: 0.029837089
• Molar Refractivity: 44.1011 cm^3
• Polarizability: 15.805457 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.185

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%