4-benzyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 51723
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C15H12N2O/c18-15-13-9-5-4-8-12(13)14(16-17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
• InChIKey: JUCCMEHWBGPJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-benzyl-2H-phthalazin-1-one
• Synonyms: 4-Benzyl-1(2H)-phthalazinone

Database IDs

• CAS Number: 32003-14-8
• MDL Number: MFCD00139376
• PubChem SID: 162056486
• PubChem CID: 616651

CALCULATED PROPERTIES

• Acid pKa: 11.0625305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6693728
• LogD (pH = 7.4): 2.6692903
• Log P: 2.669374
• Molar Refractivity: 70.7182 cm^3
• Polarizability: 26.424349 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 199 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%