methyl 5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylate

• ChemBase ID: 51259
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1(c2c([nH]c(=O)o2)cc(c1)C)C(=O)OC
• Canonical SMILES: Cc1cc(C(=O)OC)c2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C10H9NO4/c1-5-3-6(9(12)14-2)8-7(4-5)11-10(13)15-8/h3-4H,1-2H3,(H,11,13)
• InChIKey: YCWLXSVGZQETTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylate
• IUPAC Traditional name: methyl 5-methyl-2-oxo-3H-1,3-benzoxazole-7-carboxylate
• Synonyms: Methyl 5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylate

Database IDs

• MDL Number: MFCD16140305
• PubChem SID: 162056022
• PubChem CID: 50853278

CALCULATED PROPERTIES

• Acid pKa: 9.374697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8484699
• LogD (pH = 7.4): 1.844175
• Log P: 1.8485249
• Molar Refractivity: 53.3307 cm^3
• Polarizability: 19.578571 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236 °C; 234-236°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%