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

• ChemBase ID: 63393
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1c2c(cnc(Cl)c2)[nH]c1
• Canonical SMILES: Clc1ncc2c(c1)cc[nH]2
• InChI: InChI=1S/C7H5ClN2/c8-7-3-5-1-2-9-6(5)4-10-7/h1-4,9H
• InChIKey: XAIYMAHUJMVDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 131084-55-4
• MDL Number: MFCD09907859
• PubChem SID: 162029132
• PubChem CID: 14822070

CALCULATED PROPERTIES

• Acid pKa: 14.343433
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6785247
• LogD (pH = 7.4): 1.6785568
• Log P: 1.6785573
• Molar Refractivity: 40.8537 cm^3
• Polarizability: 16.56227 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+%