ethyl 4-methyl-1,3-oxazole-5-carboxylate

• ChemBase ID: 85333
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: n1coc(c1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ocnc1C
• InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3
• InChIKey: XNMORZSEENWFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-1,3-oxazole-5-carboxylate
• Synonyms: Ethyl 4-methyl-1,3-oxazole-5-carboxylate; 4-methyl-oxazole-5-carboxylic acid ethyl ester; Ethyl 4-methyloxazole-5-carboxylate; 4-Methyloxazole-5-carboxylic acid ethyl ester; Ethyl 4-methyloxazole-5-carboxylate; 4-甲基噁唑-5-甲酸乙酯

Database IDs

• CAS Number: 20485-39-6
• EC Number: 243-848-9
• MDL Number: MFCD00062573
• PubChem SID: 162072449
• PubChem CID: 88558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32679337
• LogD (pH = 7.4): 0.3267934
• Log P: 0.3267934
• Molar Refractivity: 38.0103 cm^3
• Polarizability: 14.441604 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.741

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%; 97+%; 98%