tert-butyl 5-fluoro-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase ID: 23806
• Molecular Formular: C12H13FN2O2
• Molecular Mass: 236.2422232
• Monoisotopic Mass: 236.09610589
• SMILES: c1(cnc2c(c1)ccn2C(=O)OC(C)(C)C)F
• Canonical SMILES: Fc1cnc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13FN2O2/c1-12(2,3)17-11(16)15-5-4-8-6-9(13)7-14-10(8)15/h4-7H,1-3H3
• InChIKey: HKZLVKNLNVZTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-fluoro-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: 5-Fluoro-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester; 5-Fluoro-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 928653-77-4
• MDL Number: MFCD08741531
• PubChem SID: 160987113
• PubChem CID: 24229232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3575592
• LogD (pH = 7.4): 2.3575592
• Log P: 2.3575592
• Molar Refractivity: 59.8561 cm^3
• Polarizability: 23.617094 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H13FN2O2

DETAILS

Sigma Aldrich - ADE000914

Other Notes
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