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

• ChemBase ID: 23817
• Molecular Formular: C8H7IN2O
• Molecular Mass: 274.05845
• Monoisotopic Mass: 273.96031085
• SMILES: c1(ccc2c(n1)c(c[nH]2)I)OC
• Canonical SMILES: COc1ccc2c(n1)c(I)c[nH]2
• InChI: InChI=1S/C8H7IN2O/c1-12-7-3-2-6-8(11-7)5(9)4-10-6/h2-4,10H,1H3
• InChIKey: IQHSOIXTQSRBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 913983-30-9
• MDL Number: MFCD08741542
• PubChem SID: 160987124
• PubChem CID: 24229243

CALCULATED PROPERTIES

• Acid pKa: 13.314227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6058884
• LogD (pH = 7.4): 2.6059155
• Log P: 2.6059165
• Molar Refractivity: 54.7548 cm^3
• Polarizability: 22.289902 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H7IN2O

DETAILS

Sigma Aldrich - ADE000926

Other Notes
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