methyl 4-chloro-2-[(2Z)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-oxobutanoate

• ChemBase ID: 231163
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: c\1(=C(/C(=O)OC)\C(=O)CCl)/[nH]c2c([nH]1)cccc2
• Canonical SMILES: ClCC(=O)/C(=c\1/[nH]c2c([nH]1)cccc2)/C(=O)OC
• InChI: InChI=1S/C12H11ClN2O3/c1-18-12(17)10(9(16)6-13)11-14-7-4-2-3-5-8(7)15-11/h2-5,14-15H,6H2,1H3
• InChIKey: RLVXDRNSZNOHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2-[(2Z)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-oxobutanoate
• IUPAC Traditional name: methyl 4-chloro-2-[(2Z)-1,3-dihydro-1,3-benzodiazol-2-ylidene]-3-oxobutanoate
• Synonyms: 4-Chloro-2-(1,3-dihydro-benzoimidazol-2-ylidene)-3-oxo-butyric acid methyl ester

Database IDs

• MDL Number: MFCD03964561
• PubChem SID: 164287073
• PubChem CID: 5679377

CALCULATED PROPERTIES

• Acid pKa: 12.675926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9494141
• LogD (pH = 7.4): 1.949412
• Log P: 1.9494141
• Molar Refractivity: 79.6183 cm^3
• Polarizability: 25.421286 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%