7-bromo-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

• ChemBase ID: 248013
• Molecular Formular: C7H6BrN3O
• Molecular Mass: 228.04604
• Monoisotopic Mass: 226.96942383
• SMILES: N1c2c(NCC1=O)ncc(c2)Br
• Canonical SMILES: Brc1cc2NC(=O)CNc2nc1
• InChI: InChI=1S/C7H6BrN3O/c8-4-1-5-7(9-2-4)10-3-6(12)11-5/h1-2H,3H2,(H,9,10)(H,11,12)
• InChIKey: YUBCVDJYDUKAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• IUPAC Traditional name: 7-bromo-1H,3H,4H-pyrido[2,3-b]pyrazin-2-one
• Synonyms: 7-bromo-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one

Database IDs

• MDL Number: MFCD08062978
• PubChem SID: 164303923
• PubChem CID: 66967760

CALCULATED PROPERTIES

• Acid pKa: 11.851619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5155236
• LogD (pH = 7.4): 0.53039306
• Log P: 0.5306011
• Molar Refractivity: 50.3351 cm^3
• Polarizability: 17.729748 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%