4-(methylamino)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 276251
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1[nH]c(=O)c2c(c1NC)cccc2
• Canonical SMILES: CNc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C9H9N3O/c1-10-8-6-4-2-3-5-7(6)9(13)12-11-8/h2-5H,1H3,(H,10,11)(H,12,13)
• InChIKey: RQKCOAINJLUAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382101
• PubChem SID: 164332161
• PubChem CID: 54594080

CALCULATED PROPERTIES

• Acid pKa: 10.969515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46235755
• LogD (pH = 7.4): 0.4626937
• Log P: 0.46280295
• Molar Refractivity: 49.5686 cm^3
• Polarizability: 17.973936 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.131

Product Information

• Purity: 95%