4-Chloro-1H-pyrazolo[3,4-b]pyridine
Basic information
- CAS
29274-28-0- Standard SMILES
Clc1ccnc2[nH]ncc12- InChIKey
AKWQSKVILVJWPC-UHFFFAOYSA-N- Molecular formula
- C6H4ClN3
- Average molar mass
- 153.57 g/mol
- Monoisotopic mass
- 153.00937481
Names & identifiers
- Preferred name
- 4-Chloro-1H-pyrazolo[3,4-b]pyridine
- IUPAC
- 4-chloro-1H-pyrazolo[3,4-b]pyridine
- English name
- 5-chloro-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
- Molecular formula
- C6H4ClN3
- Molecular weight
- 153.57
Names & synonyms
4-Chloro-1H-pyrazolo[3,4-b]pyridineDTXSID903096704-chloro-1H-pyrazolo(3,4-b)pyridineRefChem:520809DTXCID30260796861-358-929274-28-01H-Pyrazolo[3,4-b]pyridine, 4-chloro-4-CHLORO-7-AZA-1H-INDAZOLEMFCD11846313NSC213281SCHEMBL11506
Show more names
7-tetraene9-triazabicyclo[4.3.0]nona-14-Chloro-1H-pyrazolo[3,4-...4-Chloro-1H-pyrazolo[3,4-b]pyridine,98%3-Chloro-5-hydrazono-penta-1,3-dienylamine4-CHLORO-1H-PYRAZOLO[3,4-B]PYRIDINE(WXC07940)
5-CHLORO-2,8,9-TRIAZABICYCLO[4.3.0]NONA-1,3,5,7-TETRAENE1H-Pyrazolo[3,4-b]pyridine,4-chloro-1H-Pyrazolo[3, 4-chloro-SCHEMBL2112319SCHEMBL297054964-chloropyrazolo[3,4-b]pyridineAKWQSKVILVJWPC-UHFFFAOYSA-NCL3498
Database identifiers
- CAS
29274-28-0- PubChem CID
- 310045
- DTXSID
DTXSID90309670- EC Number
- 861-358-9
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 130
Physicochemical properties
- Boiling point
- 194.5 · 194.5±50.0 °C(Predicted)
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 4.56 · 4.56±0.20(Predicted)
- form
- Solid
- Appearance
- Off-white to light yellow Solid
- InChI
- InChI=1S/C6H4ClN3/c7-5-1-2-8-6-4(5)3-9-10-6/h1-3H,(H,8,9,10)
- InChIKey
- AKWQSKVILVJWPC-UHFFFAOYSA-N
- SMILES
- C12NN=CC1=C(Cl)C=CN=2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- HS Code
- 2933399990 · 2933399990
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
Safety data
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesUsed as an intermediate in organic synthesis.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
15 records
Compound notes
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