2-[(6-bromonaphthalen-2-yl)oxy]acetohydrazide

• ChemBase ID: 27322
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: C(=O)(NN)COc1cc2c(cc(cc2)Br)cc1
• Canonical SMILES: NNC(=O)COc1ccc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C12H11BrN2O2/c13-10-3-1-9-6-11(4-2-8(9)5-10)17-7-12(16)15-14/h1-6H,7,14H2,(H,15,16)
• InChIKey: NXMKDILUCRKBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-bromonaphthalen-2-yl)oxy]acetohydrazide
• IUPAC Traditional name: 2-[(6-bromonaphthalen-2-yl)oxy]acetohydrazide
• Synonyms: 2-[(6-Bromo-2-naphthyl)oxy]acetohydrazide

Database IDs

• MDL Number: MFCD00245485
• PubChem SID: 160990629
• PubChem CID: 5069993

CALCULATED PROPERTIES

• Acid pKa: 11.580644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9469502
• LogD (pH = 7.4): 1.9483252
• Log P: 1.9483689
• Molar Refractivity: 68.9851 cm^3
• Polarizability: 27.544504 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false