2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanoic acid

• ChemBase ID: 118127
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1(nnc2c(c1=O)cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C10H9N3O3/c1-6(10(15)16)13-9(14)7-4-2-3-5-8(7)11-12-13/h2-6H,1H3,(H,15,16)
• InChIKey: HWXISOGIRJVVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanoic acid
• IUPAC Traditional name: 2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
• Synonyms: 2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD07636865
• PubChem SID: 162098623
• PubChem CID: 13442381

CALCULATED PROPERTIES

• Acid pKa: 2.9449453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45307288
• LogD (pH = 7.4): -1.4213654
• Log P: 2.059408
• Molar Refractivity: 58.6563 cm^3
• Polarizability: 20.254791 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.896

Product Information

• Purity: 95+%