tert-butyl 3-(hydroxymethyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase ID: 50645
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: c1(cnc2c(c1)c(cn2C(=O)OC(C)(C)C)CO)C
• Canonical SMILES: OCc1cn(c2c1cc(C)cn2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O3/c1-9-5-11-10(8-17)7-16(12(11)15-6-9)13(18)19-14(2,3)4/h5-7,17H,8H2,1-4H3
• InChIKey: DJICFPSXUIFDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)-5-methylpyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 3-(hydroxymethyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate; tert-Butyl 3-(hydroxymethyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

Database IDs

• CAS Number: 1198103-73-9
• MDL Number: MFCD13563093
• PubChem SID: 162055408
• PubChem CID: 46318191

CALCULATED PROPERTIES

• Acid pKa: 14.900423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9609138
• LogD (pH = 7.4): 1.9609288
• Log P: 1.9609289
• Molar Refractivity: 71.4968 cm^3
• Polarizability: 28.148642 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H18N2O3

DETAILS

Sigma Aldrich - ADE001044

Other Notes
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