3-iodo-4-methoxypyridin-2-amine

• ChemBase ID: 23779
• Molecular Formular: C6H7IN2O
• Molecular Mass: 250.03705
• Monoisotopic Mass: 249.96031085
• SMILES: c1cnc(c(c1OC)I)N
• Canonical SMILES: COc1ccnc(c1I)N
• InChI: InChI=1S/C6H7IN2O/c1-10-4-2-3-9-6(8)5(4)7/h2-3H,1H3,(H2,8,9)
• InChIKey: QBPYHICVLNIUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-methoxypyridin-2-amine
• IUPAC Traditional name: 3-iodo-4-methoxypyridin-2-amine
• Synonyms: 3-Iodo-4-methoxy-pyridin-2-ylamine; 3-Iodo-4-methoxy-pyridin-2-ylamine

Database IDs

• CAS Number: 956485-64-6
• MDL Number: MFCD08741520
• PubChem SID: 160987086
• PubChem CID: 24229206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24749435
• LogD (pH = 7.4): 1.2167026
• Log P: 1.2923782
• Molar Refractivity: 48.7407 cm^3
• Polarizability: 18.419334 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%; 98%
• Empirical Formula (Hill Notation): C6H7IN2O

DETAILS

Sigma Aldrich - ADE000406

Other Notes
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