3-(3-methylbutyl)-4-oxo-3,4-dihydrophthalazine-1-carbohydrazide

• ChemBase ID: 232442
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c1(nn(c(=O)c2c1cccc2)CCC(C)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1nn(CCC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C14H18N4O2/c1-9(2)7-8-18-14(20)11-6-4-3-5-10(11)12(17-18)13(19)16-15/h3-6,9H,7-8,15H2,1-2H3,(H,16,19)
• InChIKey: GODPNSMQZPNGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutyl)-4-oxo-3,4-dihydrophthalazine-1-carbohydrazide
• IUPAC Traditional name: 3-(3-methylbutyl)-4-oxophthalazine-1-carbohydrazide
• Synonyms: 3-(3-Methyl-butyl)-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD04613014
• PubChem SID: 164288352
• PubChem CID: 2461705

CALCULATED PROPERTIES

• Acid pKa: 11.893132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5247749
• LogD (pH = 7.4): 1.5257787
• Log P: 1.5258042
• Molar Refractivity: 77.4164 cm^3
• Polarizability: 28.68188 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.215

Product Information

• Purity: 95%