2-(2-aminoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 275767
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(=O)n(ncc2c1cccc2)CCN
• Canonical SMILES: NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C10H11N3O/c11-5-6-13-10(14)9-4-2-1-3-8(9)7-12-13/h1-4,7H,5-6,11H2
• InChIKey: SRXNPHFNGMIZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(2-aminoethyl)phthalazin-1-one
• Synonyms: 2-(2-aminoethyl)-1,2-dihydrophthalazin-1-one; 2-(2-aminoethyl)-1(2H)-phthalazinone

Database IDs

• MDL Number: MFCD09733198
• PubChem SID: 164331677
• PubChem CID: 10702810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4742777
• LogD (pH = 7.4): -1.1259809
• Log P: 0.41658118
• Molar Refractivity: 55.024 cm^3
• Polarizability: 20.196753 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): -0.597

Product Information

• Purity: 95%