4-(3-methylbutoxy)benzohydrazide

• ChemBase ID: 21669
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(c1ccc(cc1)OCCC(C)C)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C12H18N2O2/c1-9(2)7-8-16-11-5-3-10(4-6-11)12(15)14-13/h3-6,9H,7-8,13H2,1-2H3,(H,14,15)
• InChIKey: UIKGYHIJLDOVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutoxy)benzohydrazide
• IUPAC Traditional name: 4-(3-methylbutoxy)benzohydrazide
• Synonyms: 4-(Isopentyloxy)benzohydrazide; 4-(3-Methyl-butoxy)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD02271097
• PubChem SID: 160984976
• PubChem CID: 2374987

CALCULATED PROPERTIES

• Acid pKa: 14.507507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9797096
• LogD (pH = 7.4): 1.9806453
• Log P: 1.9806572
• Molar Refractivity: 64.5059 cm^3
• Polarizability: 24.466934 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.418

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%