2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid

• ChemBase ID: 124301
• Molecular Formular: C12H12N2O5
• Molecular Mass: 264.23408
• Monoisotopic Mass: 264.07462149
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)O
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(nc2)CC(=O)O
• InChI: InChI=1S/C12H12N2O5/c1-18-8-4-3-7-5-13-14(6-9(15)16)12(17)10(7)11(8)19-2/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: PXVBMXPFVIUDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid
• IUPAC Traditional name: (7,8-dimethoxy-1-oxophthalazin-2-yl)acetic acid
• Synonyms: 2-(7,8-dimethoxy-1-oxophthalazin-2(1H)-yl)acetic acid

Database IDs

• PubChem SID: 162218654
• PubChem CID: 4914580

CALCULATED PROPERTIES

• Acid pKa: 2.9915366
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.094078
• LogD (pH = 7.4): -3.0993822
• Log P: 0.37620577
• Molar Refractivity: 66.0852 cm^3
• Polarizability: 24.37923 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds