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

• ChemBase ID: 22304
• Molecular Formular: C8H5IN2O
• Molecular Mass: 272.04257
• Monoisotopic Mass: 271.94466079
• SMILES: c12c(cc(cn1)C=O)c(c[nH]2)I
• Canonical SMILES: Ic1c[nH]c2c1cc(C=O)cn2
• InChI: InChI=1S/C8H5IN2O/c9-7-3-11-8-6(7)1-5(4-12)2-10-8/h1-4H,(H,10,11)
• InChIKey: DLDQOJMZUSYGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 900514-07-0
• MDL Number: MFCD08457789
• PubChem SID: 160985611
• PubChem CID: 24229219

CALCULATED PROPERTIES

• Acid pKa: 13.404786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8629107
• LogD (pH = 7.4): 1.8632396
• Log P: 1.8632443
• Molar Refractivity: 54.8867 cm^3
• Polarizability: 21.07855 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96+%
• Empirical Formula (Hill Notation): C8H5IN2O

DETAILS

Sigma Aldrich - ADE000898

Other Notes
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