2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)acetohydrazide

• ChemBase ID: 82651
• Molecular Formular: C5H5BrCl2N4O
• Molecular Mass: 287.9294
• Monoisotopic Mass: 285.90237816
• SMILES: n1(c(nc(c1Cl)Cl)Br)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1c(Br)nc(c1Cl)Cl
• InChI: InChI=1S/C5H5BrCl2N4O/c6-5-10-3(7)4(8)12(5)1-2(13)11-9/h1,9H2,(H,11,13)
• InChIKey: CLSJRUKRVVIGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(2-bromo-4,5-dichloroimidazol-1-yl)acetohydrazide
• Synonyms: 2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)ethanohydrazide

Database IDs

• CAS Number: 175202-83-2
• MDL Number: MFCD00052135
• PubChem SID: 162069770
• PubChem CID: 2778893

CALCULATED PROPERTIES

• Acid pKa: 9.659239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65692294
• LogD (pH = 7.4): 0.6581059
• Log P: 0.6603612
• Molar Refractivity: 54.5972 cm^3
• Polarizability: 20.761665 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%