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

• ChemBase ID: 51362
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1(c2c(nc(o2)C)cc(c1)OC)C(=O)OC
• Canonical SMILES: COc1cc2nc(oc2c(c1)C(=O)OC)C
• InChI: InChI=1S/C11H11NO4/c1-6-12-9-5-7(14-2)4-8(10(9)16-6)11(13)15-3/h4-5H,1-3H3
• InChIKey: SXNVRFXHFVPWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140362
• PubChem SID: 162056125
• PubChem CID: 50853257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2887332
• LogD (pH = 7.4): 1.2887357
• Log P: 1.2887359
• Molar Refractivity: 55.6523 cm^3
• Polarizability: 22.551638 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%