4-[3-nitro-4-(piperidin-1-yl)phenyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 66001
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1([N+](=O)[O-])c(N2CCCCC2)ccc(c2n[nH]c(=O)c3c2cccc3)c1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCCCC1)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H18N4O3/c24-19-15-7-3-2-6-14(15)18(20-21-19)13-8-9-16(17(12-13)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,24)
• InChIKey: ZZVUHPJVOJWXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-nitro-4-(piperidin-1-yl)phenyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-[3-nitro-4-(piperidin-1-yl)phenyl]-2H-phthalazin-1-one
• Synonyms: 4-[3-Nitro-4-(piperidin-1-yl)phenyl]-1,2-dihydrophthalazin-1-one

Database IDs

• CAS Number: 218144-45-7
• MDL Number: MFCD00116203
• PubChem SID: 162031740
• PubChem CID: 2797516

CALCULATED PROPERTIES

• Acid pKa: 11.011721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.63512
• LogD (pH = 7.4): 3.6350396
• Log P: 3.6351337
• Molar Refractivity: 100.0643 cm^3
• Polarizability: 36.064766 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%