methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 64448
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c12c([nH]c(c1)C(=O)OC)nccc2Cl
• Canonical SMILES: COC(=O)c1cc2c([nH]1)nccc2Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-14-9(13)7-4-5-6(10)2-3-11-8(5)12-7/h2-4H,1H3,(H,11,12)
• InChIKey: JPDTUYYBALHQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Methyl 4-chloro-7-azaindole-2-carboxylate

Database IDs

• CAS Number: 871583-23-2
• MDL Number: MFCD09839319
• PubChem SID: 162030187
• PubChem CID: 37818556

CALCULATED PROPERTIES

• Polarizability: 20.329008 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.717493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7473149
• LogD (pH = 7.4): 1.7474259
• Log P: 1.7493201
• Molar Refractivity: 51.6478 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%