5-iodo-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 21395
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: c12c(cc(cn1)I)cc[nH]2
• Canonical SMILES: Ic1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C7H5IN2/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)
• InChIKey: CYMDPTJBUBTWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Iodo-1H-pyrrolo[2,3-b]pyridine; 5-Iodo-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 898746-50-4
• MDL Number: MFCD06659679
• PubChem SID: 160984702
• PubChem CID: 24229214

CALCULATED PROPERTIES

• Acid pKa: 15.366739
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1499977
• LogD (pH = 7.4): 2.1507325
• Log P: 2.1507418
• Molar Refractivity: 48.3027 cm^3
• Polarizability: 19.10499 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-197°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H5IN2

DETAILS

Sigma Aldrich - ADE000885

Other Notes
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