3-methoxy-4-(3-methylbutoxy)benzohydrazide

• ChemBase ID: 233983
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C(=O)(c1cc(c(cc1)OCCC(C)C)OC)NN
• Canonical SMILES: NNC(=O)c1ccc(c(c1)OC)OCCC(C)C
• InChI: InChI=1S/C13H20N2O3/c1-9(2)6-7-18-11-5-4-10(13(16)15-14)8-12(11)17-3/h4-5,8-9H,6-7,14H2,1-3H3,(H,15,16)
• InChIKey: PAFTXTWDMVEPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(3-methylbutoxy)benzohydrazide
• IUPAC Traditional name: 3-methoxy-4-(3-methylbutoxy)benzohydrazide
• Synonyms: 3-methoxy-4-(3-methylbutoxy)benzohydrazide

Database IDs

• MDL Number: MFCD06260719
• PubChem SID: 164289893
• PubChem CID: 2114018

CALCULATED PROPERTIES

• Acid pKa: 14.145095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8220799
• LogD (pH = 7.4): 1.8229746
• Log P: 1.822986
• Molar Refractivity: 70.9691 cm^3
• Polarizability: 26.996506 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.084

Product Information

• Purity: 95%