tert-butyl N-(5-bromothiophen-3-yl)carbamate

• ChemBase ID: 67209
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: c1(cc(cs1)NC(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(OC(C)(C)C)Nc1csc(c1)Br
• InChI: InChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)11-6-4-7(10)14-5-6/h4-5H,1-3H3,(H,11,12)
• InChIKey: XYKJEMNFRNXVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromothiophen-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromothiophen-3-yl)carbamate
• Synonyms: tert-butyl N-(5-bromothiophen-3-yl)carbamate; 2-Bromo-4-(N-tert-Butyloxycarbonylamino)thiophene

Database IDs

• CAS Number: 494833-75-9
• MDL Number: MFCD11109813
• PubChem SID: 162032945
• PubChem CID: 15759194

CALCULATED PROPERTIES

• Acid pKa: 12.390482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5993974
• LogD (pH = 7.4): 3.5993934
• Log P: 3.5993974
• Molar Refractivity: 60.2387 cm^3
• Polarizability: 23.08769 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.632

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%