2-[(2,6-dibromo-4-methylphenyl)amino]acetohydrazide

• ChemBase ID: 33276
• Molecular Formular: C9H11Br2N3O
• Molecular Mass: 337.01114
• Monoisotopic Mass: 334.92688599
• SMILES: c1(NCC(=O)NN)c(cc(cc1Br)C)Br
• Canonical SMILES: NNC(=O)CNc1c(Br)cc(cc1Br)C
• InChI: InChI=1S/C9H11Br2N3O/c1-5-2-6(10)9(7(11)3-5)13-4-8(15)14-12/h2-3,13H,4,12H2,1H3,(H,14,15)
• InChIKey: UBOPAWMVRKVXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dibromo-4-methylphenyl)amino]acetohydrazide
• IUPAC Traditional name: 2-[(2,6-dibromo-4-methylphenyl)amino]acetohydrazide
• Synonyms: 2-[(2,6-Dibromo-4-methylphenyl)amino]-acetohydrazide

Database IDs

• MDL Number: MFCD00448181
• PubChem SID: 160996583
• PubChem CID: 25219139

CALCULATED PROPERTIES

• Acid pKa: 11.272091
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8704487
• LogD (pH = 7.4): 1.8714495
• Log P: 1.8715156
• Molar Refractivity: 68.9295 cm^3
• Polarizability: 25.452627 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