1,4-dihydrophthalazine-1,4-dione

• ChemBase ID: 110868
• Molecular Formular: C8H4N2O2
• Molecular Mass: 160.12956
• Monoisotopic Mass: 160.02727738
• SMILES: O=C1N=NC(=O)c2ccccc12
• Canonical SMILES: O=C1N=NC(=O)c2c1cccc2
• InChI: InChI=1S/C8H4N2O2/c11-7-5-3-1-2-4-6(5)8(12)10-9-7/h1-4H
• InChIKey: YSZIOXAEADAJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydrophthalazine-1,4-dione
• IUPAC Traditional name: phthalazine-1,4-dione
• Synonyms: PHTHALIC HYDRAZIDE

Database IDs

• CAS Number: 20116-64-7
• PubChem SID: 162096497
• PubChem CID: 283593

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5562043
• LogD (pH = 7.4): 0.5562043
• Log P: 0.5562043
• Molar Refractivity: 41.0148 cm^3
• Polarizability: 15.1153965 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216707

MP Biomedicals Rare Chemical collection