methyl 2-ethyl-5-methoxy-1,3-benzoxazole-7-carboxylate

• ChemBase ID: 51360
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: c1(c2c(nc(o2)CC)cc(c1)OC)C(=O)OC
• Canonical SMILES: COc1cc2nc(oc2c(c1)C(=O)OC)CC
• InChI: InChI=1S/C12H13NO4/c1-4-10-13-9-6-7(15-2)5-8(11(9)17-10)12(14)16-3/h5-6H,4H2,1-3H3
• InChIKey: ZXYOJWVCEZKXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-ethyl-5-methoxy-1,3-benzoxazole-7-carboxylate
• IUPAC Traditional name: methyl 2-ethyl-5-methoxy-1,3-benzoxazole-7-carboxylate
• Synonyms: Methyl 2-ethyl-5-methoxy-1,3-benzoxazole-7-carboxylate

Database IDs

• MDL Number: MFCD16140360
• PubChem SID: 162056123
• PubChem CID: 50853235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9892696
• LogD (pH = 7.4): 1.9892716
• Log P: 1.9892716
• Molar Refractivity: 60.2792 cm^3
• Polarizability: 24.386723 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%