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

• ChemBase ID: 52839
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c1c(ncc2c1cc([nH]2)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cnc(c2)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-2-15-10(14)7-3-6-4-9(11)12-5-8(6)13-7/h3-5,13H,2H2,1H3
• InChIKey: ZQKMNQPQMGJIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 800401-67-6
• MDL Number: MFCD09878687
• PubChem SID: 162057602
• PubChem CID: 44630703

CALCULATED PROPERTIES

• Acid pKa: 9.439759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9587901
• LogD (pH = 7.4): 1.9553834
• Log P: 1.9588432
• Molar Refractivity: 57.5051 cm^3
• Polarizability: 22.846518 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%