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

• ChemBase ID: 244025
• Molecular Formular: C7H6Cl2N2
• Molecular Mass: 189.04194
• Monoisotopic Mass: 187.99080356
• SMILES: c12nc(cc(c1CCN2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(n1)NCC2
• InChI: InChI=1S/C7H6Cl2N2/c8-5-3-6(9)11-7-4(5)1-2-10-7/h3H,1-2H2,(H,10,11)
• InChIKey: RCSKSCCAAVNBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20665023
• PubChem SID: 164299935
• PubChem CID: 71443157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2908397
• LogD (pH = 7.4): 2.2909625
• Log P: 2.2909641
• Molar Refractivity: 48.3889 cm^3
• Polarizability: 17.326767 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.854

Product Information

• Purity: 95%