2-[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide

• ChemBase ID: 240025
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: c1(c(cc(c(c1)Cl)C)OCC(=O)NN)C(C)C
• Canonical SMILES: NNC(=O)COc1cc(C)c(cc1C(C)C)Cl
• InChI: InChI=1S/C12H17ClN2O2/c1-7(2)9-5-10(13)8(3)4-11(9)17-6-12(16)15-14/h4-5,7H,6,14H2,1-3H3,(H,15,16)
• InChIKey: LJZGQKVYRWISRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide
• IUPAC Traditional name: 2-(4-chloro-2-isopropyl-5-methylphenoxy)acetohydrazide
• Synonyms: 2-[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide

Database IDs

• MDL Number: MFCD01038350
• PubChem SID: 164295935
• PubChem CID: 46741299

CALCULATED PROPERTIES

• Acid pKa: 11.783502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5511963
• LogD (pH = 7.4): 2.5525806
• Log P: 2.5526147
• Molar Refractivity: 68.9489 cm^3
• Polarizability: 26.413673 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.588

Product Information

• Purity: 95%