2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetohydrazide

• ChemBase ID: 82690
• Molecular Formular: C12H12Cl2N4O2
• Molecular Mass: 315.15528
• Monoisotopic Mass: 314.033731
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccccc1OCC(=O)NN
• Canonical SMILES: NNC(=O)COc1ccccc1Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H12Cl2N4O2/c13-11-12(14)18(7-16-11)5-8-3-1-2-4-9(8)20-6-10(19)17-15/h1-4,7H,5-6,15H2,(H,17,19)
• InChIKey: JNFSMKXAVKOGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetohydrazide
• IUPAC Traditional name: 2-{2-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy}acetohydrazide
• Synonyms: 2-{2-[(4,5-Dichloro-1H-imidazol-1-yl)methyl]phenoxy}ethanohydrazide; 2-{2-[(4,5-Dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetohydrazide

Database IDs

• MDL Number: MFCD00096366
• PubChem SID: 162069809
• PubChem CID: 2778954

CALCULATED PROPERTIES

• Acid pKa: 10.837155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1601706
• LogD (pH = 7.4): 1.1629158
• Log P: 1.163096
• Molar Refractivity: 78.0482 cm^3
• Polarizability: 29.486696 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful