4-iodopyrimidin-2-amine

• ChemBase ID: 243190
• Molecular Formular: C4H4IN3
• Molecular Mass: 220.99913
• Monoisotopic Mass: 220.94499514
• SMILES: n1c(nccc1I)N
• Canonical SMILES: Ic1ccnc(n1)N
• InChI: InChI=1S/C4H4IN3/c5-3-1-2-7-4(6)8-3/h1-2H,(H2,6,7,8)
• InChIKey: YTFBUSIUBSVISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodopyrimidin-2-amine
• IUPAC Traditional name: 4-iodopyrimidin-2-amine
• Synonyms: 4-iodopyrimidin-2-amine; 2-Amino-4-iodopyrimidine

Database IDs

• CAS Number: 815610-16-3
• MDL Number: MFCD12406140
• PubChem SID: 164299100
• PubChem CID: 45789748

CALCULATED PROPERTIES

• Acid pKa: 16.214127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85984766
• LogD (pH = 7.4): 0.86111146
• Log P: 0.8611276
• Molar Refractivity: 40.4393 cm^3
• Polarizability: 15.149033 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.545

Product Information

• Purity: 95%; 95+%; 98%