methyl 3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynoate

• ChemBase ID: 276900
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: n1c(C#CC(=O)OC)scc1C
• Canonical SMILES: COC(=O)C#Cc1scc(n1)C
• InChI: InChI=1S/C8H7NO2S/c1-6-5-12-7(9-6)3-4-8(10)11-2/h5H,1-2H3
• InChIKey: JIHLIYFRZOSISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynoate
• IUPAC Traditional name: methyl 3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynoate
• Synonyms: methyl 3-(4-methyl-1,3-thiazol-2-yl)prop-2-ynoate

Database IDs

• MDL Number: MFCD19382333
• PubChem SID: 164332810
• PubChem CID: 54594416

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6991001
• LogD (pH = 7.4): 1.6991385
• Log P: 1.699139
• Molar Refractivity: 42.4945 cm^3
• Polarizability: 16.971247 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.854

Product Information

• Purity: 95%