3-(3-ethyl-4-oxo-3,4-dihydrophthalazin-1-yl)propanoic acid

• ChemBase ID: 12941
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1cc2c(cc1)c(nn(c2=O)CC)CCC(=O)O
• Canonical SMILES: CCn1nc(CCC(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C13H14N2O3/c1-2-15-13(18)10-6-4-3-5-9(10)11(14-15)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
• InChIKey: YPXWARXRBMZEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethyl-4-oxo-3,4-dihydrophthalazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-ethyl-4-oxophthalazin-1-yl)propanoic acid
• Synonyms: 3-(3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-propionic acid

Database IDs

• CAS Number: 356790-59-5
• MDL Number: MFCD01192102
• PubChem SID: 160976248
• PubChem CID: 1133006

CALCULATED PROPERTIES

• Acid pKa: 3.9807212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2879568
• LogD (pH = 7.4): -1.9298344
• Log P: 1.2403809
• Molar Refractivity: 66.5349 cm^3
• Polarizability: 24.745361 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false