N-(2-aminoethyl)-3-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide hydrochloride

• ChemBase ID: 14276
• Molecular Formular: C13H17ClN4O2
• Molecular Mass: 296.75268
• Monoisotopic Mass: 296.10400348
• SMILES: c12c(c(=O)[nH]nc1CCC(=O)NCCN)cccc2.Cl
• Canonical SMILES: NCCNC(=O)CCc1n[nH]c(=O)c2c1cccc2.Cl
• InChI: InChI=1S/C13H16N4O2.ClH/c14-7-8-15-12(18)6-5-11-9-3-1-2-4-10(9)13(19)17-16-11;/h1-4H,5-8,14H2,(H,15,18)(H,17,19);1H
• InChIKey: FXEULELPANDMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-3-(4-oxo-3H-phthalazin-1-yl)propanamide hydrochloride
• Synonyms: N-(2-Aminoethyl)-3-(4-oxo-3,4-dihydro-phthalazin-1-yl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD06799736
• PubChem SID: 160977583
• PubChem CID: 53410681

CALCULATED PROPERTIES

• Acid pKa: 11.078297
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6620934
• LogD (pH = 7.4): -2.467882
• Log P: -0.8097493
• Molar Refractivity: 71.5583 cm^3
• Polarizability: 26.949625 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false