2-chloro-5-iodopyrimidin-4-amine

• ChemBase ID: 70656
• Molecular Formular: C4H3ClIN3
• Molecular Mass: 255.44419
• Monoisotopic Mass: 254.90602279
• SMILES: c1(nc(c(cn1)I)N)Cl
• Canonical SMILES: Clc1ncc(c(n1)N)I
• InChI: InChI=1S/C4H3ClIN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9)
• InChIKey: RAMOUFDZSBRIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodopyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-5-iodopyrimidin-4-amine
• Synonyms: 4-Amino-2-chloro-5-iodopyrimidine

Database IDs

• CAS Number: 597551-56-9
• MDL Number: MFCD08460375
• PubChem SID: 162036371
• PubChem CID: 45036936

CALCULATED PROPERTIES

• Acid pKa: 19.043922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6526335
• LogD (pH = 7.4): 1.6527603
• Log P: 1.6527618
• Molar Refractivity: 46.5973 cm^3
• Polarizability: 17.206427 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+%