tert-butyl N-(thiophen-2-yl)carbamate

• ChemBase ID: 80446
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: N(c1cccs1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccs1
• InChI: InChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)10-7-5-4-6-13-7/h4-6H,1-3H3,(H,10,11)
• InChIKey: QTXXTRMGTVEBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(thiophen-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(thiophen-2-yl)carbamate
• Synonyms: tert-Butyl (thien-2-yl)carbamate; 2-[(tert-Butoxycarbonyl)amino]thiophene; 2-Aminothiophene, 2-BOC protected; tert-butyl N-(2-thienyl)carbamate; tert-Butyl thiophen-2-ylcarbamate

Database IDs

• CAS Number: 56267-50-6
• MDL Number: MFCD02677742
• PubChem SID: 162067566
• PubChem CID: 319413

CALCULATED PROPERTIES

• Acid pKa: 11.569106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8306446
• LogD (pH = 7.4): 2.830617
• Log P: 2.8306448
• Molar Refractivity: 52.6159 cm^3
• Polarizability: 20.118166 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-152°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 97%