ethyl N-(4-acetyl-3-methyl-1,2-thiazol-5-yl)carbamate

• ChemBase ID: 35449
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: c1(c(c(ns1)C)C(=O)C)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1snc(c1C(=O)C)C
• InChI: InChI=1S/C9H12N2O3S/c1-4-14-9(13)10-8-7(6(3)12)5(2)11-15-8/h4H2,1-3H3,(H,10,13)
• InChIKey: JDCAMRDRXRPOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-acetyl-3-methyl-1,2-thiazol-5-yl)carbamate
• IUPAC Traditional name: ethyl N-(4-acetyl-3-methyl-1,2-thiazol-5-yl)carbamate
• Synonyms: Ethyl 4-acetyl-3-methylisothiazol-5-ylcarbamate

Database IDs

• MDL Number: MFCD07355840
• PubChem SID: 160998756
• PubChem CID: 7131316

CALCULATED PROPERTIES

• Acid pKa: 10.904797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0115826
• LogD (pH = 7.4): 1.0115521
• Log P: 1.0116824
• Molar Refractivity: 57.3884 cm^3
• Polarizability: 21.18163 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.918

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%