2-(oxiran-2-ylmethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 245652
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC1OC1
• Canonical SMILES: O=c1n(ncc2c1cccc2)CC1CO1
• InChI: InChI=1S/C11H10N2O2/c14-11-10-4-2-1-3-8(10)5-12-13(11)6-9-7-15-9/h1-5,9H,6-7H2
• InChIKey: MYBGXCJNDKKEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxiran-2-ylmethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(oxiran-2-ylmethyl)phthalazin-1-one
• Synonyms: 2-(oxiran-2-ylmethyl)-1,2-dihydrophthalazin-1-one

Database IDs

• MDL Number: MFCD09730651
• PubChem SID: 164301562
• PubChem CID: 16783926

CALCULATED PROPERTIES

• Polarizability: 20.495897 Å^3
• Polar Surface Area: 45.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0548316
• LogD (pH = 7.4): 1.0548316
• Log P: 1.0548316
• Molar Refractivity: 55.8189 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.215

Product Information

• Purity: 95%