(2E)-3-{[1,2,4]triazolo[3,4-a]phthalazin-3-yl}prop-2-enoic acid

• ChemBase ID: 241269
• Molecular Formular: C12H8N4O2
• Molecular Mass: 240.21752
• Monoisotopic Mass: 240.06472552
• SMILES: n12c(nnc2/C=C/C(=O)O)c2c(cn1)cccc2
• Canonical SMILES: OC(=O)/C=C/c1nnc2n1ncc1c2cccc1
• InChI: InChI=1S/C12H8N4O2/c17-11(18)6-5-10-14-15-12-9-4-2-1-3-8(9)7-13-16(10)12/h1-7H,(H,17,18)/b6-5+
• InChIKey: NRSAJIMYAZUABV-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{[1,2,4]triazolo[3,4-a]phthalazin-3-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{[1,2,4]triazolo[3,4-a]phthalazin-3-yl}prop-2-enoic acid
• Synonyms: (2E)-3-[1,2,4]triazolo[3,4-a]phthalazin-3-ylacrylic acid

Database IDs

• MDL Number: MFCD06364483
• PubChem SID: 164297179
• PubChem CID: 2561818

CALCULATED PROPERTIES

• Acid pKa: 3.8555324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5792104
• LogD (pH = 7.4): -2.166212
• Log P: 1.0701939
• Molar Refractivity: 76.844 cm^3
• Polarizability: 24.903055 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%