tert-butyl N-(4-methyl-1,3-thiazol-5-yl)carbamate

• ChemBase ID: 238311
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(NC(=O)OC(C)(C)C)scnc1C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1scnc1C
• InChI: InChI=1S/C9H14N2O2S/c1-6-7(14-5-10-6)11-8(12)13-9(2,3)4/h5H,1-4H3,(H,11,12)
• InChIKey: ZDLXOTJGULGSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-methyl-1,3-thiazol-5-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-methyl-1,3-thiazol-5-yl)carbamate
• Synonyms: tert-butyl N-(4-methyl-1,3-thiazol-5-yl)carbamate

Database IDs

• MDL Number: MFCD22375371
• PubChem SID: 164294221
• PubChem CID: 71756142

CALCULATED PROPERTIES

• Acid pKa: 11.27663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8402956
• LogD (pH = 7.4): 1.8403102
• Log P: 1.8403659
• Molar Refractivity: 55.31 cm^3
• Polarizability: 21.033993 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.859

Product Information

• Purity: 95%