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

• ChemBase ID: 291955
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: Clc1cc2c(cn1)c(C=O)c[nH]2
• Canonical SMILES: O=Cc1c[nH]c2c1cnc(c2)Cl
• InChI: InChI=1S/C8H5ClN2O/c9-8-1-7-6(3-11-8)5(4-12)2-10-7/h1-4,10H
• InChIKey: MMBBXYKIDWFQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000341-64-9
• MDL Number: MFCD09749983
• PubChem SID: 180677486
• PubChem CID: 24729427

CALCULATED PROPERTIES

• Acid pKa: 11.572722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3845432
• LogD (pH = 7.4): 1.3909488
• Log P: 1.3910596
• Molar Refractivity: 47.4377 cm^3
• Polarizability: 18.475 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%