HRID 1316320As catalystHigh-throughput exploration of 50,688 Pd-, Ni- and Cu-catalysed C–N coupling reactions
Basic information
- CAS
72914-19-3- Standard SMILES
CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1- InChIKey
TXNLQUKVUJITMX-UHFFFAOYSA-N- Molecular formula
- C18H24N2
- Average molar mass
- 268.4 g/mol
Names & identifiers
- Preferred name
- 4,4'-Di-tert-butyl-2,2'-bipyridyl
- IUPAC
- 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine
- English name
- 4,4'-Di-tert-butyl-2,2'-bipyridine
- Molecular formula
- C18H24N2
- Molecular weight
- 268.4
Names & synonyms
72914-19-34,4'-Di-tert-butyl-2,2'-bipyridylRefChem:506593629-463-24,4'-Di-tert-butyl-2,2'-bipyridine4,4'-Di-tert-butyl-2,2'-dipyridyl4-tert-Butyl-2-(4-tert-butyl-2-pyridyl)pyridine4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridineBBBPYMFCD018637312,2'-Bipyridine, 4,4'-bis(1,1-dimethylethyl)-4,4'-Bis(tert-butyl)-2,2'-bipyridine
Show more names
dbbpytBu2bpy4,4'-Di-tert-butyl-2,2'-dipyidyl4,4'-Di-tert-butyl-2,2'-dipyridine
4,4'-di-tertbutyl-2,2'-bipyridine4,4'-Di-tert-butyl-[2,2']bipyridinylSY0122414,4'-BIS(T-BUTYL)-2,2'-BIPYRIDINEdtbbpyYSSJ1560DTBPY4,4'-DI-TERT-BUTYL BIPYRIDINE
Database identifiers
- CAS
72914-19-3- PubChem CID
- 4249187
- ChEMBL
CHEMBL100948- UNII
- 5FK8THW98Z
- EC Number
- 629-463-2
- Nikkaji
- J534.400J
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 278
Physicochemical properties
- Melting point
- 159 · 159-161 °C(lit.)
- Boiling point
- 395.4 · 395.4±42.0 °C(Predicted)
- Density
- 0.977 · 0.977
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- 5.15 · 5.15±0.30(Predicted)
- form
- crystal
- color
- white
- Stability
- hygroscopic
- InChI
- InChI=1S/C18H24N2/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6/h7-12H,1-6H3
- InChIKey
- TXNLQUKVUJITMX-UHFFFAOYSA-N
- SMILES
- C1(C2=NC=CC(C(C)(C)C)=C2)=NC=CC(C(C)(C)C)=C1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- No
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301+H311
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 Oral
- Precautionary statements
- P264-P270-P280-P301+P310-P302+P352+P312-P361+P364
Chemistry & industry
Applications
Uses4,4'-Di-tert-butyl-2,2'-dipyridyl acts as a reagent in the preparation, antiproliferative and cytotoxic activity of apoptotic ruthenium nitrogen heterocyclic complexes via combinatorial library synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Related reactions
688 records
HRID 1316321As catalystHigh-throughput exploration of 50,688 Pd-, Ni- and Cu-catalysed C–N coupling reactions
HRID 1316322As catalystHigh-throughput exploration of 50,688 Pd-, Ni- and Cu-catalysed C–N coupling reactions
HRID 1316324As catalystHigh-throughput exploration of 50,688 Pd-, Ni- and Cu-catalysed C–N coupling reactions
HRID 1316325As catalystHigh-throughput exploration of 50,688 Pd-, Ni- and Cu-catalysed C–N coupling reactions
HRID 1316326As catalystHigh-throughput exploration of 50,688 Pd-, Ni- and Cu-catalysed C–N coupling reactions
HRID 1316327As catalystHigh-throughput exploration of 50,688 Pd-, Ni- and Cu-catalysed C–N coupling reactions
HRID 1316328As catalystHigh-throughput exploration of 50,688 Pd-, Ni- and Cu-catalysed C–N coupling reactions
Compound notes
Loading…