(2S)-2-(4-hydroxyphthalazin-1-yl)propanoic acid

• ChemBase ID: 119155
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(nnc(c2c1cccc2)O)[C@@H](C(=O)O)C
• Canonical SMILES: OC(=O)[C@H](c1nnc(c2c1cccc2)O)C
• InChI: InChI=1S/C11H10N2O3/c1-6(11(15)16)9-7-4-2-3-5-8(7)10(14)13-12-9/h2-6H,1H3,(H,13,14)(H,15,16)/t6-/m0/s1
• InChIKey: AACAKXDXYHEHDJ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-hydroxyphthalazin-1-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(4-hydroxyphthalazin-1-yl)propanoic acid
• Synonyms: (S)-2-(4-hydroxyphthalazin-1-yl)propanoic acid

Database IDs

• PubChem SID: 162107339
• PubChem CID: 658971

CALCULATED PROPERTIES

• Acid pKa: 3.72578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15724535
• LogD (pH = 7.4): -1.7995111
• Log P: 1.6227573
• Molar Refractivity: 58.0191 cm^3
• Polarizability: 22.700562 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true