4,6-dichloro-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 65027
• Molecular Formular: C7H4Cl2N2
• Molecular Mass: 187.02606
• Monoisotopic Mass: 185.9751535
• SMILES: c1c(nc2[nH]ccc2c1Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C7H4Cl2N2/c8-5-3-6(9)11-7-4(5)1-2-10-7/h1-3H,(H,10,11)
• InChIKey: LKORXMRYXIGVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4,6-dichloro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4,6-Dichloro-7-azaindole; 4,6-Dichloro-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 5912-18-5
• MDL Number: MFCD09880157
• PubChem SID: 162030766
• PubChem CID: 24729594

CALCULATED PROPERTIES

• Acid pKa: 14.3027525
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6500635
• LogD (pH = 7.4): 2.650064
• Log P: 2.650064
• Molar Refractivity: 45.6111 cm^3
• Polarizability: 17.817644 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%