3-bromo-4-ethoxy-5-methoxybenzohydrazide

• ChemBase ID: 231916
• Molecular Formular: C10H13BrN2O3
• Molecular Mass: 289.12582
• Monoisotopic Mass: 288.01095429
• SMILES: c1(c(cc(C(=O)NN)cc1OC)Br)OCC
• Canonical SMILES: CCOc1c(Br)cc(cc1OC)C(=O)NN
• InChI: InChI=1S/C10H13BrN2O3/c1-3-16-9-7(11)4-6(10(14)13-12)5-8(9)15-2/h4-5H,3,12H2,1-2H3,(H,13,14)
• InChIKey: RETCMHBSMJEING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-ethoxy-5-methoxybenzohydrazide
• IUPAC Traditional name: 3-bromo-4-ethoxy-5-methoxybenzohydrazide
• Synonyms: 3-Bromo-4-ethoxy-5-methoxy-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD03985188
• PubChem SID: 164287826
• PubChem CID: 2440027

CALCULATED PROPERTIES

• Acid pKa: 13.829708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3367571
• LogD (pH = 7.4): 1.3376174
• Log P: 1.3376285
• Molar Refractivity: 64.9183 cm^3
• Polarizability: 24.418104 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.336

Product Information

• Purity: 95%