3-methyl-4-oxo-3,4-dihydrophthalazine-1-carbohydrazide

• ChemBase ID: 231236
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C10H10N4O2/c1-14-10(16)7-5-3-2-4-6(7)8(13-14)9(15)12-11/h2-5H,11H2,1H3,(H,12,15)
• InChIKey: SECNNFONKGVTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99072-87-4
• MDL Number: MFCD03964705
• PubChem SID: 164287146
• PubChem CID: 604579

CALCULATED PROPERTIES

• Acid pKa: 11.523857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08614358
• LogD (pH = 7.4): -0.085156195
• Log P: -0.085113995
• Molar Refractivity: 58.9942 cm^3
• Polarizability: 21.350683 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -0.771

Product Information

• Purity: 95%