5-iodo-4-methoxypyrimidin-2-amine

• ChemBase ID: 67614
• Molecular Formular: C5H6IN3O
• Molecular Mass: 251.02511
• Monoisotopic Mass: 250.95555983
• SMILES: c1(nc(c(cn1)I)OC)N
• Canonical SMILES: COc1nc(N)ncc1I
• InChI: InChI=1S/C5H6IN3O/c1-10-4-3(6)2-8-5(7)9-4/h2H,1H3,(H2,7,8,9)
• InChIKey: OGPLWJLJGDVYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89322-66-7
• MDL Number: MFCD11520889
• PubChem SID: 162033349
• PubChem CID: 53485421

CALCULATED PROPERTIES

• Acid pKa: 16.019878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2481147
• LogD (pH = 7.4): 1.265105
• Log P: 1.2653263
• Molar Refractivity: 47.5079 cm^3
• Polarizability: 17.65689 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+%