tert-butyl N-(2-bromothiophen-3-yl)carbamate

• ChemBase ID: 238900
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: c1(c(scc1)Br)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccsc1Br)OC(C)(C)C
• InChI: InChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)11-6-4-5-14-7(6)10/h4-5H,1-3H3,(H,11,12)
• InChIKey: UCPJQSLSJLTVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-bromothiophen-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-bromothiophen-3-yl)carbamate
• Synonyms: tert-butyl N-(2-bromothiophen-3-yl)carbamate

Database IDs

• MDL Number: MFCD01927222
• PubChem SID: 164294810
• PubChem CID: 13164363

CALCULATED PROPERTIES

• Acid pKa: 12.033237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5993974
• LogD (pH = 7.4): 3.599388
• Log P: 3.5993974
• Molar Refractivity: 60.2387 cm^3
• Polarizability: 23.09144 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.072

Product Information

• Purity: 95%