4-iodo-5-methoxypyridin-3-amine

• ChemBase ID: 32458
• Molecular Formular: C6H7IN2O
• Molecular Mass: 250.03705
• Monoisotopic Mass: 249.96031085
• SMILES: c1(cncc(c1I)N)OC
• Canonical SMILES: COc1cncc(c1I)N
• InChI: InChI=1S/C6H7IN2O/c1-10-5-3-9-2-4(8)6(5)7/h2-3H,8H2,1H3
• InChIKey: SCHIBSNVRCPAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-5-methoxypyridin-3-amine
• IUPAC Traditional name: 4-iodo-5-methoxypyridin-3-amine
• Synonyms: 4-Iodo-5-methoxypyridin-3-amine; 4-Iodo-5-methoxypyridin-3-amine

Database IDs

• CAS Number: 1045855-66-0
• MDL Number: MFCD11052847
• PubChem SID: 160995765
• PubChem CID: 45361742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6833665
• LogD (pH = 7.4): 0.69773364
• Log P: 0.6979206
• Molar Refractivity: 48.4272 cm^3
• Polarizability: 18.41638 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7IN2O

DETAILS

Sigma Aldrich - ADE000461

Other Notes
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