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

• ChemBase ID: 64792
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1c(nc2[nH]ccc2c1)Cl
• Canonical SMILES: Clc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C7H5ClN2/c8-6-2-1-5-3-4-9-7(5)10-6/h1-4H,(H,9,10)
• InChIKey: DSCOSIUAQUDGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55052-27-2
• MDL Number: MFCD06659666
• PubChem SID: 162030531
• PubChem CID: 11344118

CALCULATED PROPERTIES

• Acid pKa: 15.39186
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0460134
• LogD (pH = 7.4): 2.0460193
• Log P: 2.0460193
• Molar Refractivity: 40.8063 cm^3
• Polarizability: 15.899861 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: 95%; 95+%