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

• ChemBase ID: 51359
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: n1c2c(oc1CC)c(cc(C(=O)OC)c2)OC
• Canonical SMILES: COC(=O)c1cc(OC)c2c(c1)nc(o2)CC
• InChI: InChI=1S/C12H13NO4/c1-4-10-13-8-5-7(12(14)16-3)6-9(15-2)11(8)17-10/h5-6H,4H2,1-3H3
• InChIKey: MVLOQZFMMCQTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140359
• PubChem SID: 162056122
• PubChem CID: 50853234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9892691
• LogD (pH = 7.4): 1.9892716
• Log P: 1.9892716
• Molar Refractivity: 60.2792 cm^3
• Polarizability: 24.388233 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%