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

• ChemBase ID: 236085
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: c1(sc(nc1C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1sc(nc1C)C
• InChI: InChI=1S/C10H16N2O2S/c1-6-8(15-7(2)11-6)12-9(13)14-10(3,4)5/h1-5H3,(H,12,13)
• InChIKey: FPWCPEHIOHVWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(dimethyl-1,3-thiazol-5-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(dimethyl-1,3-thiazol-5-yl)carbamate
• Synonyms: tert-butyl N-(2,4-dimethyl-1,3-thiazol-5-yl)carbamate

Database IDs

• MDL Number: MFCD22196508
• PubChem SID: 164291995
• PubChem CID: 71755636

CALCULATED PROPERTIES

• Acid pKa: 11.387182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9630116
• LogD (pH = 7.4): 1.9633828
• Log P: 1.9634306
• Molar Refractivity: 59.7507 cm^3
• Polarizability: 22.783867 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.358

Product Information

• Purity: 95%