2-[(4-bromophenyl)amino]butanehydrazide

• ChemBase ID: 33282
• Molecular Formular: C10H14BrN3O
• Molecular Mass: 272.14166
• Monoisotopic Mass: 271.03202408
• SMILES: C(=O)(C(Nc1ccc(Br)cc1)CC)NN
• Canonical SMILES: CCC(C(=O)NN)Nc1ccc(cc1)Br
• InChI: InChI=1S/C10H14BrN3O/c1-2-9(10(15)14-12)13-8-5-3-7(11)4-6-8/h3-6,9,13H,2,12H2,1H3,(H,14,15)
• InChIKey: SZJJBOHPAUHDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)amino]butanehydrazide
• IUPAC Traditional name: 2-[(4-bromophenyl)amino]butanehydrazide
• Synonyms: 2-[(4-Bromophenyl)amino]butanohydrazide

Database IDs

• MDL Number: MFCD04001897
• PubChem SID: 160996589
• PubChem CID: 25219141

CALCULATED PROPERTIES

• Acid pKa: 11.969439
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6794972
• LogD (pH = 7.4): 1.6806034
• Log P: 1.6806282
• Molar Refractivity: 65.2834 cm^3
• Polarizability: 24.283371 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false