tert-butyl 5-methoxy-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase ID: 23822
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(cnc2c(c1)ccn2C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cnc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-13(2,3)18-12(16)15-6-5-9-7-10(17-4)8-14-11(9)15/h5-8H,1-4H3
• InChIKey: VHFWDIPVJZAJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-methoxy-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-methoxypyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: 5-Methoxy-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester; 5-Methoxy-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 928653-83-2
• MDL Number: MFCD08741547
• PubChem SID: 160987129
• PubChem CID: 24229247

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.0571861
• Log P: 2.0571861
• Molar Refractivity: 66.1029 cm^3
• Polarizability: 26.448723 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0571826

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H16N2O3

DETAILS

Sigma Aldrich - ADE000932

Other Notes
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