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

• ChemBase ID: 50970
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: n1c2c(oc1C)c(cc(C(=O)OC)c2)OC
• Canonical SMILES: COC(=O)c1cc(OC)c2c(c1)nc(o2)C
• InChI: InChI=1S/C11H11NO4/c1-6-12-8-4-7(11(13)15-3)5-9(14-2)10(8)16-6/h4-5H,1-3H3
• InChIKey: MSVIYBOHETWCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14584796
• PubChem SID: 162055733
• PubChem CID: 50853152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2887325
• LogD (pH = 7.4): 1.2887357
• Log P: 1.2887359
• Molar Refractivity: 55.6523 cm^3
• Polarizability: 22.553139 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%