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

• ChemBase ID: 29729
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1c(nc2c(c1)[nH]cc2)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(n1)cc[nH]2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)8-3-2-6-7(11-8)4-5-10-6/h2-5,10H,1H3
• InChIKey: MBGFQGFFXXEMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 872355-63-0
• MDL Number: MFCD09965878
• PubChem SID: 160993036
• PubChem CID: 26076404

CALCULATED PROPERTIES

• Acid pKa: 13.214295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4294171
• LogD (pH = 7.4): 1.4295112
• Log P: 1.429513
• Molar Refractivity: 46.2689 cm^3
• Polarizability: 19.07796 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

• Purity: 95+%
• Empirical Formula (Hill Notation): C9H8N2O2

DETAILS

Sigma Aldrich - ADE000974

Other Notes
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