2-(3,4-dimethylphenoxy)propanehydrazide

• ChemBase ID: 21926
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(C(Oc1cc(c(cc1)C)C)C)NN
• Canonical SMILES: NNC(=O)C(Oc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C11H16N2O2/c1-7-4-5-10(6-8(7)2)15-9(3)11(14)13-12/h4-6,9H,12H2,1-3H3,(H,13,14)
• InChIKey: HSIVMBBYPVLEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenoxy)propanehydrazide
• IUPAC Traditional name: 2-(3,4-dimethylphenoxy)propanehydrazide
• Synonyms: 2-(3,4-Dimethylphenoxy)propanohydrazide

Database IDs

• CAS Number: 438613-32-2
• MDL Number: MFCD02609609
• PubChem SID: 160985233
• PubChem CID: 3752968

CALCULATED PROPERTIES

• Acid pKa: 12.509488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.784349
• LogD (pH = 7.4): 1.7857258
• Log P: 1.7857466
• Molar Refractivity: 59.4884 cm^3
• Polarizability: 22.692411 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false