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

• ChemBase ID: 43541
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: n1c2c(oc1C)ccc(C(=O)OC)c2
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(o2)C
• InChI: InChI=1S/C10H9NO3/c1-6-11-8-5-7(10(12)13-2)3-4-9(8)14-6/h3-5H,1-2H3
• InChIKey: UFLDNRAXHGPDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-1,3-benzoxazole-5-carboxylate
• IUPAC Traditional name: methyl 2-methyl-1,3-benzoxazole-5-carboxylate
• Synonyms: 5-(Methoxycarbonyl)-2-methyl-1,3-benzoxazole; Methyl 2-methyl-1,3-benzoxazole-5-carboxylate

Database IDs

• CAS Number: 136663-21-3
• MDL Number: MFCD07774245
• PubChem SID: 162048304
• PubChem CID: 12157466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4464064
• LogD (pH = 7.4): 1.4464071
• Log P: 1.4464071
• Molar Refractivity: 49.1891 cm^3
• Polarizability: 20.01426 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%