3-[(4E)-4-[(2E)-2-chlorobut-2-en-1-ylidene]-5-methylidene-4,5-dihydro-1H-imidazol-2-yl]propanoic acid

• ChemBase ID: 17776
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: c\1(=C\C(=C/C)\Cl)/nc([nH]c1=C)CCC(=O)O
• Canonical SMILES: C/C=C(\C=c/1\nc([nH]c1=C)CCC(=O)O)/Cl
• InChI: InChI=1S/C11H13ClN2O2/c1-3-8(12)6-9-7(2)13-10(14-9)4-5-11(15)16/h3,6H,2,4-5H2,1H3,(H,13,14)(H,15,16)/b8-3+,9-6+
• InChIKey: HUZBDRDADXGRSJ-WKALFTOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4E)-4-[(2E)-2-chlorobut-2-en-1-ylidene]-5-methylidene-4,5-dihydro-1H-imidazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[(4E)-4-[(2E)-2-chlorobut-2-en-1-ylidene]-5-methylidene-1H-imidazol-2-yl]propanoic acid
• Synonyms: 3-{4-[(E)-2-Chloro-but-2-en-(E)-ylidene]-5-methyl-ene-4,5-dihydro-1H-imidazol-2-yl}-propionic acid

Database IDs

• MDL Number: MFCD07773082
• PubChem SID: 160981083
• PubChem CID: 5770042

CALCULATED PROPERTIES

• Acid pKa: 3.7162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32183585
• LogD (pH = 7.4): -0.35054162
• Log P: -0.3188187
• Molar Refractivity: 65.4744 cm^3
• Polarizability: 23.786846 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false