4,6-dichloro-1H-pyrrolo[3,2-c]pyridine

• ChemBase ID: 67748
• Molecular Formular: C7H4Cl2N2
• Molecular Mass: 187.02606
• Monoisotopic Mass: 185.9751535
• SMILES: c1(c2c(cc(n1)Cl)[nH]cc2)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(c1)[nH]cc2
• InChI: InChI=1S/C7H4Cl2N2/c8-6-3-5-4(1-2-10-5)7(9)11-6/h1-3,10H
• InChIKey: ZTBYPLYMOIIANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1H-pyrrolo[3,2-c]pyridine
• IUPAC Traditional name: 4,6-dichloro-1H-pyrrolo[3,2-c]pyridine
• Synonyms: 4,6-Dichloro-1H-pyrrolo[3,2-c]pyridine

Database IDs

• CAS Number: 67139-79-1
• PubChem SID: 162033483
• PubChem CID: 5358988

CALCULATED PROPERTIES

• Acid pKa: 13.240486
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5027735
• LogD (pH = 7.4): 2.5027785
• Log P: 2.502779
• Molar Refractivity: 46.7198 cm^3
• Polarizability: 18.51979 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+%