2-(2-phenylethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 3100
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1cc2c(cc1)c(=O)[nH]n(c2=O)CCc1ccccc1
• Canonical SMILES: O=c1[nH]n(CCc2ccccc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)
• InChIKey: JSSVIGGKHIJEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 2-(2-phenylethyl)-3H-phthalazine-1,4-dione
• Synonyms: 2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione

Database IDs

• PubChem SID: 46505922; 160966544
• PubChem CID: 1584

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3521757
• LogD (pH = 7.4): 2.3521755
• Log P: 2.3521757
• Molar Refractivity: 76.8791 cm^3
• Polarizability: 28.537712 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.99
• LOG S: -3.9
• Solubility (Water): 3.37e-02 g/l

DETAILS

DrugBank - DB03421

Drug information: experimental