(4E)-3-(chloromethyl)-4-[(3,4-dihydroxyphenyl)methylidene]-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36549
• Molecular Formular: C11H8ClNO4
• Molecular Mass: 253.63852
• Monoisotopic Mass: 253.01418542
• SMILES: C\1(=C\c2cc(c(cc2)O)O)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C11H8ClNO4/c12-5-8-7(11(16)17-13-8)3-6-1-2-9(14)10(15)4-6/h1-4,14-15H,5H2/b7-3+
• InChIKey: NIMYWFCBMPZRTE-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-3-(chloromethyl)-4-[(3,4-dihydroxyphenyl)methylidene]-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-3-(chloromethyl)-4-[(3,4-dihydroxyphenyl)methylidene]-1,2-oxazol-5-one
• Synonyms: (4E)-3-(Chloromethyl)-4-(3,4-dihydroxybenzylidene) isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027825
• PubChem SID: 160999856
• PubChem CID: 25220233

CALCULATED PROPERTIES

• Acid pKa: 9.151584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5921226
• LogD (pH = 7.4): 2.5846434
• Log P: 2.5922198
• Molar Refractivity: 61.7298 cm^3
• Polarizability: 23.280426 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false