5-iodopyridin-3-amine

• ChemBase ID: 23751
• Molecular Formular: C5H5IN2
• Molecular Mass: 220.01107
• Monoisotopic Mass: 219.94974617
• SMILES: c1(cncc(c1)N)I
• Canonical SMILES: Nc1cncc(c1)I
• InChI: InChI=1S/C5H5IN2/c6-4-1-5(7)3-8-2-4/h1-3H,7H2
• InChIKey: MPHANXLXORNRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodopyridin-3-amine
• IUPAC Traditional name: 5-iodopyridin-3-amine
• Synonyms: 5-Iodo-pyridin-3-ylamine; 5-Iodo-pyridin-3-ylamine

Database IDs

• CAS Number: 25391-66-6
• MDL Number: MFCD08235139
• PubChem SID: 160987058
• PubChem CID: 24229188

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8421673
• LogD (pH = 7.4): 0.8554197
• Log P: 0.8555919
• Molar Refractivity: 41.964 cm^3
• Polarizability: 15.839809 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%; 98%
• Empirical Formula (Hill Notation): C5H5IN2

DETAILS

Sigma Aldrich - ADE000379

Other Notes
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