2-[(2-bromophenyl)amino]propanehydrazide

• ChemBase ID: 33272
• Molecular Formular: C9H12BrN3O
• Molecular Mass: 258.11508
• Monoisotopic Mass: 257.01637402
• SMILES: C(=O)(C(Nc1c(Br)cccc1)C)NN
• Canonical SMILES: NNC(=O)C(Nc1ccccc1Br)C
• InChI: InChI=1S/C9H12BrN3O/c1-6(9(14)13-11)12-8-5-3-2-4-7(8)10/h2-6,12H,11H2,1H3,(H,13,14)
• InChIKey: NWBOTOALGJGUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-bromophenyl)amino]propanehydrazide
• IUPAC Traditional name: 2-[(2-bromophenyl)amino]propanehydrazide
• Synonyms: 2-[(2-Bromophenyl)amino]propanohydrazide

Database IDs

• MDL Number: MFCD04002118
• PubChem SID: 160996579
• PubChem CID: 25219136

CALCULATED PROPERTIES

• Acid pKa: 11.87571
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1570415
• LogD (pH = 7.4): 1.1580793
• Log P: 1.1581059
• Molar Refractivity: 60.7594 cm^3
• Polarizability: 22.472681 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false