5-methyl-2-(thiophen-2-yl)-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 144160
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: Cc1c(nc(o1)c1cccs1)C=O
• Canonical SMILES: O=Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C9H7NO2S/c1-6-7(5-11)10-9(12-6)8-3-2-4-13-8/h2-5H,1H3
• InChIKey: ZFDVGEONFFIDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(thiophen-2-yl)-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 5-methyl-2-(thiophen-2-yl)-1,3-oxazole-4-carbaldehyde
• Synonyms: 5-Methyl-2-(2-thienyl)-1,3-oxazole-4-carbaldehyde; 5-methyl-2-(2-thienyl)-1,3-oxazole-4-carbaldehyde

Database IDs

• CAS Number: 915923-87-4
• MDL Number: MFCD08059784
• PubChem SID: 162238377
• PubChem CID: 28063458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3036623
• LogD (pH = 7.4): 2.3036623
• Log P: 2.3036623
• Molar Refractivity: 60.1074 cm^3
• Polarizability: 18.960974 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H7NO2S

DETAILS

Sigma Aldrich - CBR00468

Other Notes
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