2-amino-6-bromo-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 66889
• Molecular Formular: C7H5BrN4O
• Molecular Mass: 241.0448
• Monoisotopic Mass: 239.9646728
• SMILES: c1(nc2c(c(=O)[nH]1)cc(cn2)Br)N
• Canonical SMILES: Brc1cnc2c(c1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C7H5BrN4O/c8-3-1-4-5(10-2-3)11-7(9)12-6(4)13/h1-2H,(H3,9,10,11,12,13)
• InChIKey: NEKHFIILORMMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromo-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-bromo-3H-pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 2-Amino-6-bromopyrido[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 120040-42-8
• MDL Number: MFCD09910160
• PubChem SID: 162032625
• PubChem CID: 14102544

CALCULATED PROPERTIES

• Acid pKa: 10.888538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64250404
• LogD (pH = 7.4): 0.6424741
• Log P: 0.64259934
• Molar Refractivity: 51.9681 cm^3
• Polarizability: 18.307669 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%