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

• ChemBase ID: 60052
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: n1n(c(=O)c2c(n1)cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C11H11N3O3/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)12-13-14/h1-2,4-5H,3,6-7H2,(H,15,16)
• InChIKey: UFCNOKFGMNKFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanoic acid
• IUPAC Traditional name: 4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• Synonyms: 4-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)butanoic acid; 4-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)butanoic acid

Database IDs

• MDL Number: MFCD02935496
• PubChem SID: 162025793
• PubChem CID: 4736743

CALCULATED PROPERTIES

• Acid pKa: 3.5072966
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.03165882
• LogD (pH = 7.4): -1.356876
• Log P: 2.0163176
• Molar Refractivity: 63.6168 cm^3
• Polarizability: 22.075958 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.964

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%