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

• ChemBase ID: 798671
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(CCc1cc(c(c(c1)C(C)(C)C)O)n1nc2c(n1)cccc2)OC
• Canonical SMILES: COC(=O)CCc1cc(c(c(c1)n1nc2c(n1)cccc2)O)C(C)(C)C
• InChI: InChI=1S/C20H23N3O3/c1-20(2,3)14-11-13(9-10-18(24)26-4)12-17(19(14)25)23-21-15-7-5-6-8-16(15)22-23/h5-8,11-12,25H,9-10H2,1-4H3
• InChIKey: UJRDRFZCRQNLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(2H-1,2,3-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
• IUPAC Traditional name: methyl 3-[3-(1,2,3-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
• Synonyms: methyl 3-(3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl)propanoate

Database IDs

• CAS Number: 102577-46-8

CALCULATED PROPERTIES

• Acid pKa: 9.447018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4050508
• LogD (pH = 7.4): 4.4012303
• Log P: 4.4051
• Molar Refractivity: 110.6983 cm^3
• Polarizability: 40.0626 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%