3-iodo-4-methoxy-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 22307
• Molecular Formular: C8H7IN2O
• Molecular Mass: 274.05845
• Monoisotopic Mass: 273.96031085
• SMILES: c12c(c(ccn1)OC)c(c[nH]2)I
• Canonical SMILES: COc1ccnc2c1c(I)c[nH]2
• InChI: InChI=1S/C8H7IN2O/c1-12-6-2-3-10-8-7(6)5(9)4-11-8/h2-4H,1H3,(H,10,11)
• InChIKey: PGVRYUWFBSFOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-methoxy-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-iodo-4-methoxy-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Iodo-4-methoxy-1H-pyrrolo[2,3-b]pyridine; 3-Iodo-4-methoxy-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 928653-75-2
• MDL Number: MFCD08741528
• PubChem SID: 160985614
• PubChem CID: 24229229

CALCULATED PROPERTIES

• Acid pKa: 12.858446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.898607
• LogD (pH = 7.4): 1.9917113
• Log P: 1.9930706
• Molar Refractivity: 54.7659 cm^3
• Polarizability: 21.674732 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-221°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000911

Other Notes
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