tert-butyl N-(2-methyl-1,3-thiazol-5-yl)carbamate

• ChemBase ID: 241533
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(sc(nc1)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cnc(s1)C
• InChI: InChI=1S/C9H14N2O2S/c1-6-10-5-7(14-6)11-8(12)13-9(2,3)4/h5H,1-4H3,(H,11,12)
• InChIKey: LTEBHMFRYPZULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565879
• PubChem SID: 164297443
• PubChem CID: 58874065

CALCULATED PROPERTIES

• Acid pKa: 11.2773485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8315033
• LogD (pH = 7.4): 1.8319987
• Log P: 1.8320605
• Molar Refractivity: 55.1592 cm^3
• Polarizability: 21.03639 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.419

Product Information

• Purity: 95%