2-(3-(3,5-Di-tert-butyl-4-hydroxyphenyl)-1H-pyrazolo(3,4-b)pyridin-1-yl)ethyl acetate
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Basic information
- CAS
114319-11-8- Standard SMILES
CC(=O)OCCn1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cccnc21- InChIKey
AFFGBZMJMCXQEH-UHFFFAOYSA-N- Molecular formula
- C24H31N3O3
- Average molar mass
- 409.5 g/mol
Overview
structure given in first source; RN given from Toxlit 2/91
Names & identifiers
- Preferred name
- 2-(3-(3,5-Di-tert-butyl-4-hydroxyphenyl)-1H-pyrazolo(3,4-b)pyridin-1-yl)ethyl acetate
- IUPAC
- 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl acetate
- English name
- 2-(3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1H-pyrazolo(3,4-b)pyridin-1-yl)ethyl acetate
- Molecular formula
- C24H31N3O3
- Molecular weight
- 409.52
Names & synonyms
114319-11-82-(3-(3,5-Di-tert-butyl-4-hydroxyphenyl)-1H-pyrazolo(3,4-b)pyridin-1-yl)ethyl acetateBHPPERefChem:841981-(Acetoxyethyl)-3-(3,5-di-tertiary-butyl-4-hydroxyphenyl)-1H-pyrazolo(3,4-b)pyridineSCHEMBL10339810DTXSID70921319AFFGBZMJMCXQEH-UHFFFAOYSA-N1H-Pyrazolo(3,4-b)pyridine-1-ethanol, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-, alpha-acetate1-(2-acetoxyethyl)-3-(3,5-di-tertiary butyl-4-hydroxyphenyl)-1H-pyrazolo[3,4-b]pyridine2-[3-(3,5-Di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate1H-Pyrazolo[3,4-b]pyridine-1-ethanol, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-, 1-acetate
Show more names
2-[3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2H-pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate
Properties
Computed structural propertiesFilling in
- XLogP
- 5.3
- Topological polar surface area
- 77.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 573
Physicochemical properties
- Melting point
- 115 · 115-116 °C(Solv: isopropanol (67-63-0))
- Boiling point
- 525.1 · 525.1±50.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 10.18 · 10.18±0.40(Predicted)
Related reactions
3 records
Compound notes
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