5-bromo-4-methoxypyrimidin-2-amine

• ChemBase ID: 66617
• Molecular Formular: C5H6BrN3O
• Molecular Mass: 204.02464
• Monoisotopic Mass: 202.96942383
• SMILES: c1(nc(c(cn1)Br)OC)N
• Canonical SMILES: COc1nc(N)ncc1Br
• InChI: InChI=1S/C5H6BrN3O/c1-10-4-3(6)2-8-5(7)9-4/h2H,1H3,(H2,7,8,9)
• InChIKey: YGRROWNSCFWHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxypyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-4-methoxypyrimidin-2-amine
• Synonyms: 2-Amino-5-bromo-4-methoxypyrimidine

Database IDs

• CAS Number: 36082-45-8
• MDL Number: MFCD08460376
• PubChem SID: 162032354
• PubChem CID: 45036937

CALCULATED PROPERTIES

• Acid pKa: 16.010973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.089908
• LogD (pH = 7.4): 1.1049391
• Log P: 1.1051344
• Molar Refractivity: 41.7682 cm^3
• Polarizability: 15.267807 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%