tert-butyl N-(1,3-thiazol-4-yl)carbamate

• ChemBase ID: 70819
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: C(=O)(Nc1ncsc1)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ncsc1)OC(C)(C)C
• InChI: InChI=1S/C8H12N2O2S/c1-8(2,3)12-7(11)10-6-4-13-5-9-6/h4-5H,1-3H3,(H,10,11)
• InChIKey: NNPOFSOQPYVUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1,3-thiazol-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1,3-thiazol-4-yl)carbamate
• Synonyms: tert-butyl N-(1,3-thiazol-4-yl)carbamate; tert-Butyl thiazol-4-ylcarbamate

Database IDs

• CAS Number: 1235406-42-4
• MDL Number: MFCD18800853
• PubChem SID: 162036529
• PubChem CID: 53241636

CALCULATED PROPERTIES

• Acid pKa: 12.642408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1374395
• LogD (pH = 7.4): 2.1374547
• Log P: 2.1374574
• Molar Refractivity: 51.8721 cm^3
• Polarizability: 19.281517 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.919

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%