tert-butyl 2-bromo-1H-pyrrole-1-carboxylate

• ChemBase ID: 162554
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: c1cn(c(c1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1cccc1Br)OC(C)(C)C
• InChI: InChI=1S/C9H12BrNO2/c1-9(2,3)13-8(12)11-6-4-5-7(11)10/h4-6H,1-3H3
• InChIKey: HMQSOVFFDHSOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-bromo-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-bromopyrrole-1-carboxylate
• Synonyms: 2-Bromo-1H-pyrrole-1-carboxylic Acid 1,1-Dimethylethyl Ester; N-Boc-2-bromopyrrole, in hexane - 25% w/v

Database IDs

• CAS Number: 117657-37-1
• PubChem SID: 162256689
• PubChem CID: 545437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.515298
• LogD (pH = 7.4): 2.515298
• Log P: 2.515298
• Molar Refractivity: 52.9211 cm^3
• Polarizability: 20.910679 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Hexane
• Apperance: Pale Yellow Solution

Safety Information

• Storage Condition: -20°C Freezer