tert-Butyl 3-(propan-2-yl)piperazine-1-carboxylate

HCID 44558596CAS 502649-32-3
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)C1CN(C(=O)OC(C)(C)C)CCN1
InChIKey
UHLAQCKNCBYTIF-UHFFFAOYSA-N
Molecular formula
C12H24N2O2
Average molar mass
228.33 g/mol
Monoisotopic mass
228.18377801

Names & identifiers

Preferred name
tert-Butyl 3-(propan-2-yl)piperazine-1-carboxylate
IUPAC
tert-butyl 3-propan-2-ylpiperazine-1-carboxylate
English name
1-Boc-3-isopropyl-piperazine
Molecular formula
C12H24N2O2
Molecular weight
228.33

Names & synonyms

502649-32-3tert-butyl 3-(propan-2-yl)piperazine-1-carboxylateDTXSID70659463RefChem:383345DTXCID30610212844-965-31-Boc-3-isopropylpiperazine1-Boc-3-isopropyl-piperazineMFCD08273958tert-butyl 3-isopropylpiperazine-1-carboxylatetert-butyl 3-propan-2-ylpiperazine-1-carboxylate1-PIPERAZINECARBOXYLIC ACID, 3-(1-METHYLETHYL)-, 1,1-DIMETHYLETHYL ESTER
Show more names
1-Boc- 3-isopropyl-piperazine1-N-BOC-3-ISOPROPYLPIPERAZINE(S)-tert-butyl 3-isopropylpiperazine-1-carboxylateSCHEMBL1467860UHLAQCKNCBYTIF-UHFFFAOYSA-NALBB-0340761-Boc-3-(1-Methylethyl)-piperazineAKOS005258422

Database identifiers

CAS
502649-32-3
PubChem CID
44558596
DTXSID
DTXSID70659463
EC Number
844-965-3

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
41.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
16

Physicochemical properties

Boiling point
298.4 · 298.4±15.0 °C(Predicted)
Density
0.98 · 0.980±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C(protect from light)
pka
8.39 · 8.39±0.40(Predicted)
Appearance
Colorless to light yellow Liquid
Symbol(GHS)
7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Applications

Uses1-Boc-3-isopropyl-piperazine is a useful reactant for the preparation of benzoisothiazoles as KRAS G12C inhibitors.

Suppliers45 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
南通先行生物医药科技有限公司513-85982855 18921614129 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
宁波亿诺化学品有限公司86-574-27787657 · [email protected]

Related reactions

4 records
New reaction record

Linked notes

Loading…

tert-Butyl 3-(propan-2-yl)piperazine-1-carboxylate (HCID 44558596)｜Huagongshe