tert-butyl N-[(5-bromothiophen-2-yl)methyl]carbamate

• ChemBase ID: 83178
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: s1c(ccc1CNC(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(s1)Br
• InChI: InChI=1S/C10H14BrNO2S/c1-10(2,3)14-9(13)12-6-7-4-5-8(11)15-7/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: CVNITIPQHIGCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-bromothiophen-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-bromothiophen-2-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(5-bromo-2-thienyl)methyl]carbamate

Database IDs

• CAS Number: 215183-27-0
• MDL Number: MFCD03659715
• PubChem SID: 162070297
• PubChem CID: 2779810

CALCULATED PROPERTIES

• Acid pKa: 13.090184
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4387417
• LogD (pH = 7.4): 3.4387407
• Log P: 3.4387417
• Molar Refractivity: 63.077 cm^3
• Polarizability: 24.90262 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%