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

• ChemBase ID: 64447
• Molecular Formular: C9H6Cl2N2O2
• Molecular Mass: 245.06214
• Monoisotopic Mass: 243.9806328
• SMILES: c12c([nH]c(c1)C(=O)OC)cc(nc2Cl)Cl
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(nc2Cl)Cl
• InChI: InChI=1S/C9H6Cl2N2O2/c1-15-9(14)6-2-4-5(12-6)3-7(10)13-8(4)11/h2-3,12H,1H3
• InChIKey: UTSLJBDIAXLXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 871583-20-9
• MDL Number: MFCD10699204
• PubChem SID: 162030186
• PubChem CID: 37818543

CALCULATED PROPERTIES

• Acid pKa: 8.35631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4257255
• LogD (pH = 7.4): 2.3865511
• Log P: 2.4262571
• Molar Refractivity: 58.6226 cm^3
• Polarizability: 23.012169 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false