tert-butyl N-(thiophen-3-yl)carbamate

• ChemBase ID: 80453
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: N(c1cscc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cscc1
• InChI: InChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)10-7-4-5-13-6-7/h4-6H,1-3H3,(H,10,11)
• InChIKey: PRWYQCYSADTIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(thiophen-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(thiophen-3-yl)carbamate
• Synonyms: tert-Butyl N-(3-thienyl)carbamate; tert-butyl N-(thiophen-3-yl)carbamate

Database IDs

• CAS Number: 19228-91-2
• MDL Number: MFCD01928808
• PubChem SID: 162067573
• PubChem CID: 736476

CALCULATED PROPERTIES

• Acid pKa: 12.497684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6646488
• LogD (pH = 7.4): 2.6646457
• Log P: 2.664649
• Molar Refractivity: 53.456 cm^3
• Polarizability: 20.109728 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C; 140 - 142°C
• Hydrophobicity(logP): 2.644

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%