tert-butyl 5-bromo-7-chloro-1H-pyrrolo[2,3-c]pyridine-1-carboxylate

• ChemBase ID: 50632
• Molecular Formular: C12H12BrClN2O2
• Molecular Mass: 331.59288
• Monoisotopic Mass: 329.97706731
• SMILES: c1(nc(c2c(c1)ccn2C(=O)OC(C)(C)C)Cl)Br
• Canonical SMILES: O=C(n1ccc2c1c(Cl)nc(c2)Br)OC(C)(C)C
• InChI: InChI=1S/C12H12BrClN2O2/c1-12(2,3)18-11(17)16-5-4-7-6-8(13)15-10(14)9(7)16/h4-6H,1-3H3
• InChIKey: ZTHJWXDIQUDVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-7-chloro-1H-pyrrolo[2,3-c]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
• Synonyms: tert-Butyl 5-bromo-7-chloro-1H-pyrrolo[2,3-c]pyridine-1-carboxylate; tert-Butyl 5-bromo-7-chloro-1H-pyrrolo-[2,3-c]pyridine-1-carboxylate; tert-Butyl 5-bromo-7-chloro-1H-pyrrolo[2,3-c]pyridine-1-carboxylate

Database IDs

• CAS Number: 1198096-55-7
• MDL Number: MFCD13176644
• PubChem SID: 162055395
• PubChem CID: 46737908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6458917
• LogD (pH = 7.4): 3.6458917
• Log P: 3.6458917
• Molar Refractivity: 74.0182 cm^3
• Polarizability: 29.43376 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): C12H12BrClN2O2

DETAILS

Sigma Aldrich - ADE001029

Other Notes
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