tert-butyl N-{1H-pyrrolo[2,3-b]pyridin-6-yl}carbamate

• ChemBase ID: 65683
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1c(nc2c(c1)cc[nH]2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-9-5-4-8-6-7-13-10(8)14-9/h4-7H,1-3H3,(H2,13,14,15,16)
• InChIKey: WRNKMGRTVONKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1H-pyrrolo[2,3-b]pyridin-6-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1H-pyrrolo[2,3-b]pyridin-6-yl}carbamate
• Synonyms: tert-Butyl 1H-pyrrolo[2,3-b]pyridin-6-ylcarbamate

Database IDs

• MDL Number: MFCD20487099
• PubChem SID: 162031422
• PubChem CID: 71299159

CALCULATED PROPERTIES

• Acid pKa: 12.916595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7253096
• LogD (pH = 7.4): 2.7271907
• Log P: 2.727216
• Molar Refractivity: 65.5459 cm^3
• Polarizability: 25.07424 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false