methyl 5-(methoxymethyl)-3-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 65368
• Molecular Formular: C8H11NO4
• Molecular Mass: 185.17724
• Monoisotopic Mass: 185.06880784
• SMILES: o1c(c(c(n1)C)C(=O)OC)COC
• Canonical SMILES: COCc1onc(c1C(=O)OC)C
• InChI: InChI=1S/C8H11NO4/c1-5-7(8(10)12-3)6(4-11-2)13-9-5/h4H2,1-3H3
• InChIKey: WNSITPQKZXAENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(methoxymethyl)-3-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-(methoxymethyl)-3-methyl-1,2-oxazole-4-carboxylate
• Synonyms: Methyl 5-(methoxymethyl)-3-methylisoxazole-4-carboxylate

Database IDs

• CAS Number: 1108712-47-5
• MDL Number: MFCD18839246
• PubChem SID: 162031107
• PubChem CID: 66521749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.268416
• LogD (pH = 7.4): 0.2684162
• Log P: 0.2684162
• Molar Refractivity: 45.5614 cm^3
• Polarizability: 17.010347 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%