Basic information
- CAS
153747-97-8- Standard SMILES
CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1- InChIKey
DSLVSFMWCDGZIL-UHFFFAOYSA-N- Molecular formula
- C14H20BrN3O2
- Average molar mass
- 342.23 g/mol
- Monoisotopic mass
- 341.07388898
Names & identifiers
- Preferred name
- 4-Boc-1-(5-bromo-2-pyridyl)piperazine
- IUPAC
- tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate
- English name
- 4-Boc-1-(5-bromo-2-pyridyl)piperazine
- Molecular formula
- C14H20BrN3O2
- Molecular weight
- 342.23
Names & synonyms
4-Boc-1-(5-bromo-2-pyridyl)piperazineRefChem:518573626-359-9153747-97-8Tert-butyl 4-(5-bromopyridin-2-yl)piperazine-1-carboxylate2-(4-BOC-piperazino)-5-bromopyridine5-Bromo-2-(4-tert-butoxycarbonylpiperazin-1-yl)pyridineMFCD07369772Palbociclib Impurity C5-Bromo-2-[4-(N-boc)piperazin-1-yl]pyridine4-(5-Bromo-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl esterPalbociclib Impurity C
Show more names
1-Boc-4-(5-bromo-2-pyridinyl)-piperazinePabuxilibu impurity 6Palbociclib Impurity 1144-BOC-1-(5-Bromopyridin-2-yl)piperazine4-Boc-1-(5-bromo-2-pyridyl)piperazine 97%Palbociclib Impurity C : Trifluoroacetic acid saltt-Butyl 4-(5-bromopyridin-2-yl)piperazine-1-carboxylate
SCHEMBL594352SCHEMBL30480343DTXSID10459984DSLVSFMWCDGZIL-UHFFFAOYSA-NCS-M2405DGA74797EX-A38984-(5-Bromopyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 45.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- Melting point
- 83 · 83-87 °C (lit.)
- Boiling point
- 433 · 433.0±45.0 °C(Predicted)
- Density
- 1.372 · 1.372±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 6.06 · 6.06±0.29(Predicted)
- form
- Powder
- color
- White to yellow
- Water Solubility
- Soluble in water.
- InChI
- InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3
- InChIKey
- DSLVSFMWCDGZIL-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCN(C2=NC=C(Br)C=C2)CC1
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H335
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 40 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. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2933599590
- risk_code
- 25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- 6.1
- Storage Class
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H319-H335
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280a-P301+P310a-P405-P501a-P261-P301+P310-P305+P351+P338
Chemistry & industry
Applications
Uses4-Boc-1-(5-bromo-2-pyridyl)piperazine is used as active pharmaceutical ingredient.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
Related reactions
23 records
Compound notes
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