5-bromo-6-chloro-2-methylpyrimidin-4-ol

• ChemBase ID: 42953
• Molecular Formular: C5H4BrClN2O
• Molecular Mass: 223.45506
• Monoisotopic Mass: 221.91955244
• SMILES: c1(c(nc(nc1O)C)Cl)Br
• Canonical SMILES: Cc1nc(O)c(c(n1)Cl)Br
• InChI: InChI=1S/C5H4BrClN2O/c1-2-8-4(7)3(6)5(10)9-2/h1H3,(H,8,9,10)
• InChIKey: DKYJKLCIGBWGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloro-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-bromo-6-chloro-2-methylpyrimidin-4-ol
• Synonyms: 5-Bromo-6-chloro-2-methylpyrimidin-4-ol; 5-Bromo-6-chloro-4-hydroxy-2-methylpyrimidine; 5-Bromo-6-chloro-2-methyl-4-pyrimidinol

Database IDs

• CAS Number: 105806-11-9
• MDL Number: MFCD11840977
• PubChem SID: 162047716
• PubChem CID: 13731012

CALCULATED PROPERTIES

• Acid pKa: 10.121084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5309706
• LogD (pH = 7.4): 2.5301788
• Log P: 2.5309808
• Molar Refractivity: 43.13 cm^3
• Polarizability: 16.041283 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248 °C; 246-248°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%