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

• ChemBase ID: 53728
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1c2c(cnc1Cl)cc[nH]2
• Canonical SMILES: Clc1ncc2c(c1)[nH]cc2
• InChI: InChI=1S/C7H5ClN2/c8-7-3-6-5(4-10-7)1-2-9-6/h1-4,9H
• InChIKey: CBHXTZKXDLDMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-pyrrolo[3,2-c]pyridine
• IUPAC Traditional name: 6-chloro-1H-pyrrolo[3,2-c]pyridine
• Synonyms: 6-Chloro-1H-pyrrolo[3,2-c]pyridine; 6-Chloro-5-azaindole

Database IDs

• CAS Number: 74976-31-1
• MDL Number: MFCD08690133
• PubChem SID: 162058491
• PubChem CID: 12575516

CALCULATED PROPERTIES

• Acid pKa: 14.35112
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6471472
• LogD (pH = 7.4): 1.6781462
• Log P: 1.6785573
• Molar Refractivity: 40.8537 cm^3
• Polarizability: 16.570347 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 191 °C; 190-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%