(4E)-3-(chloromethyl)-4-{[4-(dimethylamino)phenyl]methylidene}-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36514
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: C\1(=C\c2ccc(N(C)C)cc2)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C13H13ClN2O2/c1-16(2)10-5-3-9(4-6-10)7-11-12(8-14)15-18-13(11)17/h3-7H,8H2,1-2H3/b11-7+
• InChIKey: KYITTZMWROUXQW-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-3-(chloromethyl)-4-{[4-(dimethylamino)phenyl]methylidene}-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-3-(chloromethyl)-4-{[4-(dimethylamino)phenyl]methylidene}-1,2-oxazol-5-one
• Synonyms: (4E)-3-(Chloromethyl)-4-[4-(dimethylamino)-benzylidene]isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027790
• PubChem SID: 160999821
• PubChem CID: 25220198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.212384
• LogD (pH = 7.4): 3.3060591
• Log P: 3.3073943
• Molar Refractivity: 72.1966 cm^3
• Polarizability: 26.791704 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false