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

• ChemBase ID: 29728
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1(cnc2c(c1)[nH]cc2)Cl
• Canonical SMILES: Clc1cnc2c(c1)[nH]cc2
• InChI: InChI=1S/C7H5ClN2/c8-5-3-7-6(10-4-5)1-2-9-7/h1-4,9H
• InChIKey: UWROBKHIEKWFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1021339-19-4
• MDL Number: MFCD10574982
• PubChem SID: 160993035
• PubChem CID: 26076400

CALCULATED PROPERTIES

• Acid pKa: 14.072667
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8431573
• LogD (pH = 7.4): 1.8442168
• Log P: 1.8442304
• Molar Refractivity: 39.4204 cm^3
• Polarizability: 16.527792 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 - ADE000965

Other Notes
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