tert-butyl N-({5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)carbamate

• ChemBase ID: 50649
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(cnc2c(c1)c(c[nH]2)CNC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1c[nH]c2c1cc(C)cn2
• InChI: InChI=1S/C14H19N3O2/c1-9-5-11-10(7-16-12(11)15-6-9)8-17-13(18)19-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
• InChIKey: LOQBDOARKSNITE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)carbamate
• IUPAC Traditional name: tert-butyl N-({5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)carbamate
• Synonyms: tert-Butyl (5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylcarbamate; tert-Butyl (5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylcarbamate

Database IDs

• CAS Number: 1198107-00-4
• MDL Number: MFCD13563097
• PubChem SID: 162055412
• PubChem CID: 46318195

CALCULATED PROPERTIES

• Acid pKa: 14.632703
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3058963
• LogD (pH = 7.4): 2.3524508
• Log P: 2.3530846
• Molar Refractivity: 73.3278 cm^3
• Polarizability: 28.68238 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H19N3O2

DETAILS

Sigma Aldrich - ADE001048

Other Notes
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