3-methoxy-2-methylbenzohydrazide

• ChemBase ID: 112985
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(C(=O)NN)c(c(OC)ccc1)C
• Canonical SMILES: NNC(=O)c1cccc(c1C)OC
• InChI: InChI=1S/C9H12N2O2/c1-6-7(9(12)11-10)4-3-5-8(6)13-2/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: WWFFBSDIHURYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-methylbenzohydrazide
• IUPAC Traditional name: 3-methoxy-2-methylbenzohydrazide
• Synonyms: 3-methoxy-2-methylbenzohydrazide

Database IDs

• CAS Number: 740799-69-3
• PubChem SID: 162098288
• PubChem CID: 45091273

CALCULATED PROPERTIES

• Acid pKa: 14.418813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.882268
• LogD (pH = 7.4): 0.88314927
• Log P: 0.88316053
• Molar Refractivity: 51.1249 cm^3
• Polarizability: 18.878187 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 117 °C

Product Information

• Purity: >97%