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

• ChemBase ID: 23845
• Molecular Formular: C12H14IN3O2
• Molecular Mass: 359.16293
• Monoisotopic Mass: 359.0130747
• SMILES: c1(cnc2c(c1)c(c[nH]2)I)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cnc2c(c1)c(I)c[nH]2
• InChI: InChI=1S/C12H14IN3O2/c1-12(2,3)18-11(17)16-7-4-8-9(13)6-15-10(8)14-5-7/h4-6H,1-3H3,(H,14,15)(H,16,17)
• InChIKey: RTZRUVMEWWPNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015609-19-4
• MDL Number: MFCD09763672
• PubChem SID: 160987152
• PubChem CID: 24229262

CALCULATED PROPERTIES

• Acid pKa: 12.793531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0610652
• LogD (pH = 7.4): 3.0616934
• Log P: 3.061703
• Molar Refractivity: 78.5949 cm^3
• Polarizability: 30.253181 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

Product Information

• Empirical Formula (Hill Notation): C12H14IN3O2

DETAILS

Sigma Aldrich - ADE000957

Other Notes
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