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

• ChemBase ID: 51253
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(c2c(nc(o2)C)cc(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C)cc2c1oc(n2)C
• InChI: InChI=1S/C11H11NO3/c1-6-4-8(11(13)14-3)10-9(5-6)12-7(2)15-10/h4-5H,1-3H3
• InChIKey: RXSJCIPIBSXOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140300
• PubChem SID: 162056016
• PubChem CID: 50853210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9598261
• LogD (pH = 7.4): 1.9598285
• Log P: 1.9598285
• Molar Refractivity: 54.2303 cm^3
• Polarizability: 21.779568 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%