methyl 5-methyl-1,3-benzoxazole-7-carboxylate

• ChemBase ID: 51257
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1(c2c(nco2)cc(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C)cc2c1ocn2
• InChI: InChI=1S/C10H9NO3/c1-6-3-7(10(12)13-2)9-8(4-6)11-5-14-9/h3-5H,1-2H3
• InChIKey: IQAHCUKIMJCPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140303
• PubChem SID: 162056020
• PubChem CID: 50853201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8367634
• LogD (pH = 7.4): 1.8367637
• Log P: 1.8367637
• Molar Refractivity: 49.7896 cm^3
• Polarizability: 20.018963 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%