5-[(E)-2-[1-(4-bromophenyl)ethylidene]hydrazin-1-yl]-2-chlorobenzoic acid

• ChemBase ID: 261925
• Molecular Formular: C15H12BrClN2O2
• Molecular Mass: 367.62498
• Monoisotopic Mass: 365.97706731
• SMILES: c1(C(=O)O)c(ccc(c1)N/N=C(/c1ccc(cc1)Br)\C)Cl
• Canonical SMILES: Brc1ccc(cc1)/C(=N/Nc1ccc(c(c1)C(=O)O)Cl)/C
• InChI: InChI=1S/C15H12BrClN2O2/c1-9(10-2-4-11(16)5-3-10)18-19-12-6-7-14(17)13(8-12)15(20)21/h2-8,19H,1H3,(H,20,21)/b18-9+
• InChIKey: FVOCNCWWKHRZJQ-GIJQJNRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-[1-(4-bromophenyl)ethylidene]hydrazin-1-yl]-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[(E)-2-[1-(4-bromophenyl)ethylidene]hydrazin-1-yl]-2-chlorobenzoic acid
• Synonyms: 5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazin-1-yl]-2-chlorobenzoic acid

Database IDs

• MDL Number: MFCD02724034
• PubChem SID: 164317835
• PubChem CID: 9613361

CALCULATED PROPERTIES

• Acid pKa: 3.2493534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8640456
• LogD (pH = 7.4): 1.369451
• Log P: 3.9632976
• Molar Refractivity: 87.8823 cm^3
• Polarizability: 32.510326 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 4.665

Product Information

• Purity: 95%