tert-Butyl 4-formylpiperidine-1-carboxylate

HCID 1514430CAS 137076-22-3
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)OC(=O)N1CCC(C=O)CC1
InChIKey
JYUQEWCJWDGCRX-UHFFFAOYSA-N
Molecular formula
C11H19NO3
Average molar mass
213.27 g/mol
Monoisotopic mass
213.13649347

Names & identifiers

Preferred name
tert-Butyl 4-formylpiperidine-1-carboxylate
IUPAC
tert-butyl 4-formylpiperidine-1-carboxylate
English name
1-tert-Butoxycarbonyl-4-piperidinecarboxaldehyde
Molecular formula
C11H19NO3
Molecular weight
213.27

Names & synonyms

137076-22-3Tert-butyl 4-formylpiperidine-1-carboxylateDTXSID60363885RefChem:383616DTXCID00314932676-311-61-Boc-4-piperidinecarboxaldehydeN-Boc-4-Formylpiperidine1-Boc-4-formylpiperidine1-Boc-piperidine-4-carboxaldehyde1-tert-Butoxycarbonyl-4-piperidinecarboxaldehydeN-Boc-4-piperidinecarboxaldehyde
Show more names
1-Bocpiperidine-4-carbaldehydeN-BOC-4-piperidine carboxyaldehydePiperidine-4-carboxaldehyde, N-BOC protected
4-Formylpiperidine-1-carboxylic acid tert-butyl esterMFCD021790191-(tert-Butoxycarbonyl)-4-formylpiperidine4-Formyl-Piperidine-1-Carboxylic Acid Tert-Butyl Ester1-(tert-Butoxycarbonyl)-4-piperidinecarboxaldehydeN-Boc-piperidine-4-carbaldehyde1-N-BOC-4-PIPERIDINECARBOXALDEHYDE1-PIPERIDINECARBOXYLIC ACID, 4-FORMYL-, 1,1-DIMETHYLETHYL ESTER

Database identifiers

CAS
137076-22-3
PubChem CID
1514430
DTXSID
DTXSID60363885
EC Number
676-311-6
Nikkaji
J1.276.406E

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
46.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
15

Physicochemical properties

Melting point
34 · 34-40℃
Boiling point
295.4 · 295.4±33.0 °C(Predicted)
Density
1.114 · 1.114±0.06 g/cm3(Predicted)
Flash point
110 ℃ · >110℃
storage temp.
2 · 2-8°C
solubility
Soluble in methanol.

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (86%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (86%)

Safety data

wgk
WGK 3
ridadr
UN 3077 9/PG 3
hs_code
29333990
risk_code
36/37/38-50-22
Signal word
Warning
Symbol(GHS)
GHS07,GHS09

Chemistry & industry

Applications · 3 items

UsesReactant for synthesis of:• ;Pim-1 inhibitors1• ;Selective GPR119 agonists for type II diabetes2• ;M-tropic (R5) HIV-1 replication inhibitors3• ;HDAC inhibitors4• ;Selective 5-HT6 antagonists5Reactant for three-component vinylogous Mannich reactions6

Uses1-Boc-piperidine-4-carboxaldehyde is used as reactant for synthesis of Pim-1 inhibitors, selective GPR119 agonists for type II diabetes, M-tropic (R5) HIV-1 replication inhibitors, HDAC inhibitors and selective 5-HT6 antagonists. It is also used as reactant for three-component vinylogous Mannich reactions

UsesAn intermediate for polycyclic indazole derivatives that are ERK inhibitors.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

325 records
New reaction record

Linked notes

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