tert-Butyl 5-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
Basic information
- CAS
1305325-07-8- Standard SMILES
CC(C)(C)OC(=O)n1ncc2cc(C#CCO)cnc21- InChIKey
NJDPLRXBHJEXBE-UHFFFAOYSA-N- Molecular formula
- C14H15N3O3
- Average molar mass
- 273.29 g/mol
- Monoisotopic mass
- 273.11134135
Names & identifiers
- Preferred name
- tert-Butyl 5-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
- IUPAC
- tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrazolo[5,4-b]pyridine-1-carboxylate
- English name
- tert-Butyl 5-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
- Molecular formula
- C14H15N3O3
- Molecular weight
- 273.29
Names & synonyms
1305325-07-8tert-Butyl 5-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylateMFCD20487057tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridine-1-carboxylateDTXSID801114096tert-Butyl5-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate1H-Pyrazolo[3,4-b]pyridine-1-carboxylic acid, 5-(3-hydroxy-1-propyn-1-yl)-, 1,1-dimethylethyl estertert-Butyl 5-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate, AldrichCPR
Database identifiers
- CAS
1305325-07-8- PubChem CID
- 71299072
- DTXSID
DTXSID801114096
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 77.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- Boiling point
- 448.8 · 448.8±55.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 13.14 · 13.14±0.10(Predicted)
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 22
- hazard_code
- Xn
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Related reactions
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Compound notes
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