tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate

• ChemBase ID: 101381
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: c1(c(scc1)Br)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccsc1Br
• InChI: InChI=1S/C10H14BrNO2S/c1-10(2,3)14-9(13)12-6-7-4-5-15-8(7)11/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: RFNWODFBZMWIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate
• Synonyms: tert-butyl (2-bromothien-3-yl)methylcarbamate

Database IDs

• CAS Number: 910036-94-1
• MDL Number: MFCD09025882
• PubChem SID: 162087094
• PubChem CID: 24229570

CALCULATED PROPERTIES

• Acid pKa: 13.289992
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.306302
• LogD (pH = 7.4): 3.3063016
• Log P: 3.306302
• Molar Refractivity: 63.2929 cm^3
• Polarizability: 24.901037 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%