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

• ChemBase ID: 22309
• Molecular Formular: C8H7IN2O
• Molecular Mass: 274.05845
• Monoisotopic Mass: 273.96031085
• SMILES: c12c(cc(cn1)OC)c(c[nH]2)I
• Canonical SMILES: COc1cc2c(I)c[nH]c2nc1
• InChI: InChI=1S/C8H7IN2O/c1-12-5-2-6-7(9)4-11-8(6)10-3-5/h2-4H,1H3,(H,10,11)
• InChIKey: FKIMIWSUCKEXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 913983-33-2
• MDL Number: MFCD08741544
• PubChem SID: 160985616
• PubChem CID: 24229244

CALCULATED PROPERTIES

• Acid pKa: 14.525676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9916692
• LogD (pH = 7.4): 1.993053
• Log P: 1.9930706
• Molar Refractivity: 54.7659 cm^3
• Polarizability: 21.671532 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H7IN2O

DETAILS

Sigma Aldrich - ADE000929

Other Notes
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