tert-butyl N-{1H-pyrrolo[2,3-b]pyridin-5-ylmethyl}carbamate

• ChemBase ID: 23795
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(cnc2c(c1)cc[nH]2)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-8-9-6-10-4-5-14-11(10)15-7-9/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: XIDJEMPYAHCGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1H-pyrrolo[2,3-b]pyridin-5-ylmethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{1H-pyrrolo[2,3-b]pyridin-5-ylmethyl}carbamate
• Synonyms: (1H-Pyrrolo[2,3-b]pyridin-5-ylmethyl)-carbamic acid tert-butyl ester; (1H-Pyrrolo[2,3-b]pyridin-5-ylmethyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 900514-09-2
• MDL Number: MFCD08688596
• PubChem SID: 160987102
• PubChem CID: 24229222

CALCULATED PROPERTIES

• Acid pKa: 14.58394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8199701
• LogD (pH = 7.4): 1.8394086
• Log P: 1.8396633
• Molar Refractivity: 68.2866 cm^3
• Polarizability: 26.920223 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): C13H17N3O2

DETAILS

Sigma Aldrich - ADE000901

Other Notes
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