Basic information
- CAS
141699-59-4- Standard SMILES
CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1- InChIKey
WOEQSXAIPTXOPY-UHFFFAOYSA-N- Molecular formula
- C11H21NO5S
- Average molar mass
- 279.36 g/mol
- Monoisotopic mass
- 279.11404377
Names & identifiers
- Preferred name
- 1-(tert-Butoxycarbonyl)-4-(methanesulfonyloxy)piperidine
- IUPAC
- tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
- English name
- 1-Boc-4-methanesulfonyloxypiperidine
- Molecular formula
- C11H21NO5S
- Molecular weight
- 279.35
Names & synonyms
1-(tert-butoxycarbonyl)-4-(methanesulfonyloxy)piperidine4-[(Methylsulfonyl)oxy]piperidine-1-carboxylic acid tert-butyl ester4-((Methylsulfonyl)oxy)piperidine-1-carboxylic acid tert-butyl esterRefChem:428697619-988-5141699-59-4tert-Butyl 4-((methylsulfonyl)oxy)piperidine-1-carboxylate1-Boc-4-methanesulfonyloxypiperidine1-Boc-4-methanesulfonyloxy-piperidine4-Methanesulfonyloxy-piperidine-1-carboxylic acid tert-butyl esterMFCD04116220tert-butyl 4-(methanesulfonyloxy)piperidine-1-carboxylate
Show more names
tert-butyl4-(Methylsulfonyloxy)piperidine-1-carboxylateCrizotinib Impurity 12)oxy)piperidine-1-carboxyL1-Boc-methanesulfonyl-piperdine1-Boc-4-methanesulfonyloxy-piperL-Valine,6-mercapto-,methylesterN-BOC-4-(methanesulfonyloxy)piperidine
Tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylatet-Butyl 4-(methanesulfonyloxy)piperidine-1-carboxylate1-Boc-4-(methylsulfonyloxy)piperidine1-Piperidinecarboxylic acid, 4-[(methylsulfonyl)oxy]-, 1,1-dimethylethyl esterTERT-BUTYL 4-(METHYLSULFONYLOXY)PIPERIDINE-1-CARBOXYLATE1-tert-Butoxycarbonyl-4-methylsulfonyloxypiperidine1,1-dimethylethyl 4-[(methylsulfonyl)oxy]-1-piperidinecarboxylatetert-butyl 4-[(methylsulfonyl)oxy]piperidine-1-carboxylate
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- Melting point
- 193 · 193-195 °C
- Boiling point
- 407.2 · 407.2±34.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- -3.02 · -3.02±0.40(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C11H21NO5S/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h9H,5-8H2,1-4H3
- InChIKey
- WOEQSXAIPTXOPY-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCC(OS(C)(=O)=O)CC1
- CAS DataBase Reference
- 141699 · 141699-59-4(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (95.1%)
Safety data
- wgk
- WGK 3
- ridadr
- 2811
- hs_code
- 29333990
- risk_code
- 25-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T
- safety_code
- 45-24/25-23
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- Ⅲ
- Hazard statements
- H315-H319
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses4-Methanesulfonyloxy-piperidine-1-carboxylic Acid tert-Butyl Ester is a useful research chemical used in the preparation of (aminoaryl)(benzyloxy)pyridines as potential antitumor agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
335 records
Compound notes
Loading…