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

• ChemBase ID: 276899
• Molecular Formular: C7H5NO2S
• Molecular Mass: 167.1851
• Monoisotopic Mass: 167.00409941
• SMILES: C(#CC(=O)OC)c1nccs1
• Canonical SMILES: COC(=O)C#Cc1nccs1
• InChI: InChI=1S/C7H5NO2S/c1-10-7(9)3-2-6-8-4-5-11-6/h4-5H,1H3
• InChIKey: RCOHSPCAPVXMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382332
• PubChem SID: 164332809
• PubChem CID: 54594415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.567718
• LogD (pH = 7.4): 1.5677682
• Log P: 1.5677688
• Molar Refractivity: 37.903 cm^3
• Polarizability: 15.229192 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.355

Product Information

• Purity: 95%