methyl 4-oxo-3-propyl-3,4-dihydrophthalazine-1-carboxylate

• ChemBase ID: 231179
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(nn(c(=O)c2c1cccc2)CCC)C(=O)OC
• Canonical SMILES: CCCn1nc(C(=O)OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C13H14N2O3/c1-3-8-15-12(16)10-7-5-4-6-9(10)11(14-15)13(17)18-2/h4-7H,3,8H2,1-2H3
• InChIKey: SQGHKZDIYRAKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-3-propyl-3,4-dihydrophthalazine-1-carboxylate
• IUPAC Traditional name: methyl 4-oxo-3-propylphthalazine-1-carboxylate
• Synonyms: 4-Oxo-3-propyl-3,4-dihydro-phthalazine-1-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD03985233
• PubChem SID: 164287089
• PubChem CID: 2441046

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2768621
• Log P: 2.2768621
• Molar Refractivity: 66.7296 cm^3
• Polarizability: 24.983564 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2768621

PROPERTIES

Physical Property

• Melting Point: 100 - 104°C
• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%