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

• ChemBase ID: 17958
• Molecular Formular: C7H4BrIN2
• Molecular Mass: 322.92853
• Monoisotopic Mass: 321.86025814
• SMILES: c12c(cc(cn1)Br)c(c[nH]2)I
• Canonical SMILES: Brc1cnc2c(c1)c(I)c[nH]2
• InChI: InChI=1S/C7H4BrIN2/c8-4-1-5-6(9)3-11-7(5)10-2-4/h1-3H,(H,10,11)
• InChIKey: GIPGJYARDOQGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine; 5-Bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine; 5-Bromo-3-iodo-7-azaindole; 5-溴-3-碘-1H-吡咯并[2,3-b]吡啶; 5-溴-3-碘-7-氮杂吲哚

Database IDs

• CAS Number: 757978-18-0
• MDL Number: MFCD07779519
• PubChem SID: 160981265
• PubChem CID: 24229212

CALCULATED PROPERTIES

• Acid pKa: 13.998008
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9193842
• LogD (pH = 7.4): 2.919493
• Log P: 2.9194946
• Molar Refractivity: 55.9255 cm^3
• Polarizability: 22.197557 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227.3-227.7°C; 234-239 °C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C7H4BrIN2

DETAILS

Sigma Aldrich - 702307

Packaging
1 g in glass bottle