methyl 2-(chloromethyl)-5-methoxy-1,3-benzoxazole-7-carboxylate

• ChemBase ID: 51251
• Molecular Formular: C11H10ClNO4
• Molecular Mass: 255.6544
• Monoisotopic Mass: 255.02983549
• SMILES: c1(c2c(nc(o2)CCl)cc(c1)OC)C(=O)OC
• Canonical SMILES: COc1cc2nc(oc2c(c1)C(=O)OC)CCl
• InChI: InChI=1S/C11H10ClNO4/c1-15-6-3-7(11(14)16-2)10-8(4-6)13-9(5-12)17-10/h3-4H,5H2,1-2H3
• InChIKey: BGOWQQSPNNKIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140298
• PubChem SID: 162056014
• PubChem CID: 50853213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8260796
• LogD (pH = 7.4): 1.8260796
• Log P: 1.8260796
• Molar Refractivity: 60.4055 cm^3
• Polarizability: 24.499615 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%