ethyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 287241
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: O=C(c1cc2ccc(Cl)nc2[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)nc(cc2)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-2-15-10(14)7-5-6-3-4-8(11)13-9(6)12-7/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: DLOFYLZHQBTQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Ethyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 287384-84-3
• MDL Number: MFCD09751752
• PubChem SID: 180672772
• PubChem CID: 21868758

CALCULATED PROPERTIES

• Acid pKa: 10.518547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3262968
• LogD (pH = 7.4): 2.3260152
• Log P: 2.3263054
• Molar Refractivity: 57.4577 cm^3
• Polarizability: 22.20692 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%