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

• ChemBase ID: 43633
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1([nH]c2nc(ccc2c1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)nc(cc2)Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-14-9(13)6-4-5-2-3-7(10)12-8(5)11-6/h2-4H,1H3,(H,11,12)
• InChIKey: ZJVSMPDCALHZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1140512-58-8
• MDL Number: MFCD12025931
• PubChem SID: 162048396
• PubChem CID: 45588281

CALCULATED PROPERTIES

• Acid pKa: 10.524079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9694889
• LogD (pH = 7.4): 1.9692111
• Log P: 1.9694973
• Molar Refractivity: 52.7091 cm^3
• Polarizability: 20.375751 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 142 °C; 141-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%