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

• ChemBase ID: 17960
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: c12c([nH]cc1I)nccc2
• Canonical SMILES: Ic1c[nH]c2c1cccn2
• InChI: InChI=1S/C7H5IN2/c8-6-4-10-7-5(6)2-1-3-9-7/h1-4H,(H,9,10)
• InChIKey: BTIANIFSBYIGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Iodo-1H-pyrrolo[2,3-b]pyridine; 3-Iodo-7-azaindole; 3-Iodo-1H-pyrrolo[2,3-b]pyridine; 3-Iodo-7-azaindole; 3-碘-1H-吡咯并[2,3-b]吡啶; 3-碘-7-氮杂吲哚

Database IDs

• CAS Number: 23616-57-1
• MDL Number: MFCD06659023
• PubChem SID: 160981267
• PubChem CID: 5377078

CALCULATED PROPERTIES

• Acid pKa: 14.312551
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.143013
• LogD (pH = 7.4): 2.1506436
• Log P: 2.1507418
• Molar Refractivity: 48.3027 cm^3
• Polarizability: 19.107374 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 190-194 °C; 190-194°C; 315.1-319.1°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C7H5IN2

DETAILS

Sigma Aldrich - 692298

Packaging
1 g in glass bottle