N'-(2-chloroacetyl)-3,4-dimethoxybenzohydrazide

• ChemBase ID: 251203
• Molecular Formular: C11H13ClN2O4
• Molecular Mass: 272.68492
• Monoisotopic Mass: 272.05638459
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H13ClN2O4/c1-17-8-4-3-7(5-9(8)18-2)11(16)14-13-10(15)6-12/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)
• InChIKey: SEORVCFNYWQMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-3,4-dimethoxybenzohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-3,4-dimethoxybenzohydrazide
• Synonyms: N'-(chloroacetyl)-3,4-dimethoxybenzohydrazide

Database IDs

• MDL Number: MFCD07339057
• PubChem SID: 164307113
• PubChem CID: 7131652

CALCULATED PROPERTIES

• Acid pKa: 7.5417447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45296055
• LogD (pH = 7.4): 0.254864
• Log P: 0.45643803
• Molar Refractivity: 65.6819 cm^3
• Polarizability: 25.070175 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.803

Product Information

• Purity: 95%