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

• ChemBase ID: 43692
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: n1c2c(oc1CCC)ccc(C(=O)OC)c2
• Canonical SMILES: CCCc1oc2c(n1)cc(cc2)C(=O)OC
• InChI: InChI=1S/C12H13NO3/c1-3-4-11-13-9-7-8(12(14)15-2)5-6-10(9)16-11/h5-7H,3-4H2,1-2H3
• InChIKey: GKFXUIGLVKIJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 924869-24-9
• MDL Number: MFCD08689718
• PubChem SID: 162048455
• PubChem CID: 18526147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.591511
• LogD (pH = 7.4): 2.5915115
• Log P: 2.5915117
• Molar Refractivity: 58.417 cm^3
• Polarizability: 23.692934 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C

Safety Information

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

Product Information

• Purity: >95%