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

• ChemBase ID: 23844
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(cnc2c(c1)[nH]cc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)[nH]cc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-4-8-7(11-5-6)2-3-10-8/h2-5,10H,1H3
• InChIKey: JZFTWMGTLMPFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015609-11-6
• MDL Number: MFCD09763671
• PubChem SID: 160987151
• PubChem CID: 11672756

CALCULATED PROPERTIES

• Acid pKa: 14.010601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2424557
• LogD (pH = 7.4): 1.2436473
• Log P: 1.2436627
• Molar Refractivity: 46.6409 cm^3
• Polarizability: 19.071903 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): C9H8N2O2

DETAILS

Sigma Aldrich - ADE000956

Other Notes
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