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

• ChemBase ID: 63478
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c1(C(=O)OCC)cc2c(ncc(Cl)c2)[nH]1
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ncc(c2)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-2-15-10(14)8-4-6-3-7(11)5-12-9(6)13-8/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: MCPIPCPCQWSNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1083181-28-5
• MDL Number: MFCD11559021
• PubChem SID: 162029217
• PubChem CID: 49758919

CALCULATED PROPERTIES

• Acid pKa: 10.409388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1058207
• LogD (pH = 7.4): 2.1057503
• Log P: 2.1061282
• Molar Refractivity: 56.3964 cm^3
• Polarizability: 22.150991 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: >95%