methyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

• ChemBase ID: 23861
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1(cnc2c(c1C(=O)OC)cc[nH]2)Cl
• Canonical SMILES: COC(=O)c1c(Cl)cnc2c1cc[nH]2
• InChI: InChI=1S/C9H7ClN2O2/c1-14-9(13)7-5-2-3-11-8(5)12-4-6(7)10/h2-4H,1H3,(H,11,12)
• InChIKey: FTEPMPLHLRLOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
• IUPAC Traditional name: methyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
• Synonyms: Methyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate; Methyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

Database IDs

• CAS Number: 1015609-99-0
• MDL Number: MFCD09965879
• PubChem SID: 160987168
• PubChem CID: 24229273

CALCULATED PROPERTIES

• Acid pKa: 14.234179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8293095
• LogD (pH = 7.4): 1.8293189
• Log P: 1.8293191
• Molar Refractivity: 51.7703 cm^3
• Polarizability: 20.340616 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

Product Information

• Empirical Formula (Hill Notation): C9H7ClN2O2

DETAILS

Sigma Aldrich - ADE000975

Other Notes
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Legal Information
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