3-[3-(2H-1,2,3-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoic acid

• ChemBase ID: 65581
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1cccc2c1nn(n2)c1cc(cc(c1O)C(C)(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc(c(c(c1)n1nc2c(n1)cccc2)O)C(C)(C)C
• InChI: InChI=1S/C19H21N3O3/c1-19(2,3)13-10-12(8-9-17(23)24)11-16(18(13)25)22-20-14-6-4-5-7-15(14)21-22/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,24)
• InChIKey: OYGYNUPKLMDVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,2,3-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoic acid
• IUPAC Traditional name: 3-[3-(1,2,3-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoic acid
• Synonyms: 3-(3-(2H-Benzo[d][1,2,3]triazol-2-yl)-5-(tert-butyl)-4-hydroxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD12911597
• PubChem SID: 162031320
• PubChem CID: 158619

CALCULATED PROPERTIES

• Acid pKa: 4.2659154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1161923
• LogD (pH = 7.4): 1.3436451
• Log P: 4.3734
• Molar Refractivity: 105.9292 cm^3
• Polarizability: 37.960926 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false