2-[(3,5-dibromo-4-methylphenyl)amino]acetohydrazide

• ChemBase ID: 60464
• Molecular Formular: C9H11Br2N3O
• Molecular Mass: 337.01114
• Monoisotopic Mass: 334.92688599
• SMILES: c1(c(cc(cc1Br)NCC(=O)NN)Br)C
• Canonical SMILES: NNC(=O)CNc1cc(Br)c(c(c1)Br)C
• InChI: InChI=1S/C9H11Br2N3O/c1-5-7(10)2-6(3-8(5)11)13-4-9(15)14-12/h2-3,13H,4,12H2,1H3,(H,14,15)
• InChIKey: RYKLBKBJLKXLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dibromo-4-methylphenyl)amino]acetohydrazide
• IUPAC Traditional name: 2-[(3,5-dibromo-4-methylphenyl)amino]acetohydrazide
• Synonyms: 2-[(3,5-Dibromo-4-methylphenyl)amino]-acetohydrazide

Database IDs

• MDL Number: MFCD00449019
• PubChem SID: 162026205
• PubChem CID: 56760754

CALCULATED PROPERTIES

• Acid pKa: 11.277919
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8703768
• LogD (pH = 7.4): 1.8714495
• Log P: 1.8715156
• Molar Refractivity: 68.9295 cm^3
• Polarizability: 25.446436 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