methyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-6-carboxylate

• ChemBase ID: 65671
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1(c(nc2c(c1)cc[nH]2)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1nc2[nH]ccc2cc1Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-14-9(13)7-6(10)4-5-2-3-11-8(5)12-7/h2-4H,1H3,(H,11,12)
• InChIKey: HQNDHSJKQGJUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-6-carboxylate
• Synonyms: Methyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-6-carboxylate

Database IDs

• MDL Number: MFCD20487060
• PubChem SID: 162031410
• PubChem CID: 71299148

CALCULATED PROPERTIES

• Acid pKa: 15.127628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0151684
• LogD (pH = 7.4): 2.0151694
• Log P: 2.0151694
• Molar Refractivity: 51.3983 cm^3
• Polarizability: 20.340153 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