2-[2-(4-chlorophenoxymethyl)-1H-1,3-benzodiazol-1-yl]acetohydrazide

• ChemBase ID: 233266
• Molecular Formular: C16H15ClN4O2
• Molecular Mass: 330.7689
• Monoisotopic Mass: 330.08835342
• SMILES: n1(c(nc2c1cccc2)COc1ccc(Cl)cc1)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1c(COc2ccc(cc2)Cl)nc2c1cccc2
• InChI: InChI=1S/C16H15ClN4O2/c17-11-5-7-12(8-6-11)23-10-15-19-13-3-1-2-4-14(13)21(15)9-16(22)20-18/h1-8H,9-10,18H2,(H,20,22)
• InChIKey: QFRWWNAPNNBNFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenoxymethyl)-1H-1,3-benzodiazol-1-yl]acetohydrazide
• IUPAC Traditional name: 2-[2-(4-chlorophenoxymethyl)-1,3-benzodiazol-1-yl]acetohydrazide
• Synonyms: 2-{2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-1-yl}acetohydrazide

Database IDs

• MDL Number: MFCD06335044
• PubChem SID: 164289176
• PubChem CID: 3702060

CALCULATED PROPERTIES

• Acid pKa: 12.088527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0570226
• LogD (pH = 7.4): 2.101159
• Log P: 2.101758
• Molar Refractivity: 87.4637 cm^3
• Polarizability: 34.92701 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.423

Product Information

• Purity: 95%