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

• ChemBase ID: 231763
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(nn(c(=O)c2c1cccc2)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(CC)c(=O)c2c1cccc2
• InChI: InChI=1S/C12H12N2O3/c1-3-14-11(15)9-7-5-4-6-8(9)10(13-14)12(16)17-2/h4-7H,3H2,1-2H3
• InChIKey: BGSAXKXIRNJTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxylate
• IUPAC Traditional name: methyl 3-ethyl-4-oxophthalazine-1-carboxylate
• Synonyms: 3-Ethyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid methyl ester

Database IDs

• CAS Number: 16015-53-5
• MDL Number: MFCD03982030
• PubChem SID: 164287673
• PubChem CID: 2366651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7543397
• LogD (pH = 7.4): 1.7543397
• Log P: 1.7543397
• Molar Refractivity: 62.2056 cm^3
• Polarizability: 23.151644 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.109

Product Information

• Purity: 95%