5-bromo-4-chloro-3-iodopyridin-2-amine

• ChemBase ID: 51605
• Molecular Formular: C5H3BrClIN2
• Molecular Mass: 333.35219
• Monoisotopic Mass: 331.82128579
• SMILES: c1(cnc(c(c1Cl)I)N)Br
• Canonical SMILES: Brc1cnc(c(c1Cl)I)N
• InChI: InChI=1S/C5H3BrClIN2/c6-2-1-10-5(9)4(8)3(2)7/h1H,(H2,9,10)
• InChIKey: VUZRKELWKYLVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-3-iodopyridin-2-amine
• IUPAC Traditional name: 5-bromo-4-chloro-3-iodopyridin-2-amine
• Synonyms: 5-Bromo-4-chloro-3-iodopyridin-2-amine; 5-Bromo-4-chloro-3-iodopyridin-2-amine

Database IDs

• CAS Number: 1228666-03-2
• MDL Number: MFCD15530278
• PubChem SID: 162056368
• PubChem CID: 46318143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.82219
• LogD (pH = 7.4): 2.8228385
• Log P: 2.8228467
• Molar Refractivity: 54.7051 cm^3
• Polarizability: 21.059732 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3BrClIN2

DETAILS

Sigma Aldrich - ADE000793

Other Notes
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