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

• ChemBase ID: 292537
• Molecular Formular: C7H4Cl2N2
• Molecular Mass: 187.02606
• Monoisotopic Mass: 185.9751535
• SMILES: Clc1c[nH]c2c1c(Cl)ccn2
• Canonical SMILES: Clc1ccnc2c1c(Cl)c[nH]2
• InChI: InChI=1S/C7H4Cl2N2/c8-4-1-2-10-7-6(4)5(9)3-11-7/h1-3H,(H,10,11)
• InChIKey: HWAWXODTHPSRKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1262408-75-2
• PubChem SID: 180678068
• PubChem CID: 20778064

CALCULATED PROPERTIES

• Acid pKa: 13.034177
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4295232
• LogD (pH = 7.4): 2.4298813
• Log P: 2.4298868
• Molar Refractivity: 44.5498 cm^3
• Polarizability: 17.779297 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%