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

• ChemBase ID: 23879
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1c(nc2c(c1)[nH]cc2)Cl
• Canonical SMILES: Clc1ccc2c(n1)cc[nH]2
• InChI: InChI=1S/C7H5ClN2/c8-7-2-1-5-6(10-7)3-4-9-5/h1-4,9H
• InChIKey: RFPQVCYUKAYKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 5-chloro-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 5-Chloro-1H-pyrrolo[3,2-b]pyridine; 5-Chloro-1H-pyrrolo[3,2-b]pyridine; 5-Chloro-4-azaindole

Database IDs

• CAS Number: 65156-94-7
• MDL Number: MFCD08062553
• PubChem SID: 160987186
• PubChem CID: 12384237

CALCULATED PROPERTIES

• Acid pKa: 14.1180105
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0644004
• LogD (pH = 7.4): 2.0644073
• Log P: 2.0644076
• Molar Refractivity: 40.4817 cm^3
• Polarizability: 16.565178 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+%
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - ADE000995

Other Notes
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