5-iodopyrimidin-4-amine

• ChemBase ID: 67068
• Molecular Formular: C4H4IN3
• Molecular Mass: 220.99913
• Monoisotopic Mass: 220.94499514
• SMILES: c1nc(c(cn1)I)N
• Canonical SMILES: Ic1cncnc1N
• InChI: InChI=1S/C4H4IN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)
• InChIKey: HTBFTDHEWCRQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodopyrimidin-4-amine
• IUPAC Traditional name: 5-iodopyrimidin-4-amine
• Synonyms: 4-Amino-5-iodopyrimidine

Database IDs

• CAS Number: 91416-96-5
• MDL Number: MFCD09999223
• PubChem SID: 162032804
• PubChem CID: 13261510

CALCULATED PROPERTIES

• Acid pKa: 19.468693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6775361
• LogD (pH = 7.4): 0.7433001
• Log P: 0.7442115
• Molar Refractivity: 41.0987 cm^3
• Polarizability: 15.085591 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%