5-Chloro-spiro[3H-indole-3,4'-piperidine]-1(2H)-carboxylic acid 1,1-dimethylethyl ester
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Basic information
- CAS
1160247-22-2- Standard SMILES
CC(C)(C)OC(=O)N1CC2(CCNCC2)c2cc(Cl)ccc21- InChIKey
FSVVUJLLKROCMU-UHFFFAOYSA-N- Molecular formula
- C17H23ClN2O2
- Average molar mass
- 322.8 g/mol
- Monoisotopic mass
- 322.1448057
Names & identifiers
- Preferred name
- 5-Chloro-spiro[3H-indole-3,4'-piperidine]-1(2H)-carboxylic acid 1,1-dimethylethyl ester
- IUPAC
- tert-butyl 5-chlorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
- English name
- TERT-BUTYL 5-CHLOROSPIRO[INDOLINE-3,4'-PIPERIDINE]-1-CARBOXYLATE HYDROCHLORIDE
- Molecular formula
- C17H23ClN2O2
- Molecular weight
- 322.83
Names & synonyms
1160247-22-25-Chloro-spiro(3H-indole-3,4'-piperidine)-1(2H)-carboxylic acid 1,1-dimethylethyl ester5-Chloro-spiro[3H-indole-3,4'-piperidine]-1(2H)-carboxylic acid 1,1-dimethylethyl esterRefChem:534945111-402-1tert-butyl 5-chlorospiro[indoline-3,4'-piperidine]-1-carboxylatetert-butyl 5-chlorospiro[2H-indole-3,4'-piperidine]-1-carboxylateSCHEMBL20955744tert-Butyl5-chlorospiro[indoline-3,4'-piperidine]-1-carboxylateMFCD12198569SB64538CS-0367140
Show more names
TERT-BUTYL 5-CHLOROSPIRO[INDOLINE-3,4'-PIPERIDINE]-1-CARBOXYLATE HYDROCHLORIDESpiro[3H-indole-3,4′-piperidine]-1(2H)-carboxylic acid, 5-chloro-, 1,1-dimethyle…Spiro[3H-indole-3,4'-piperidine]-1(2H)-carboxylic acid, 5-chloro-, 1,1-dimethylethyl ester
Database identifiers
- CAS
1160247-22-2- PubChem CID
- 49760957
- EC Number
- 111-402-1
Properties
Computed structural propertiesFilling in
- XLogP
- 3.2
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 429
Physicochemical properties
- Boiling point
- 447.6 · 447.6±45.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 10.59 · 10.59±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, 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 CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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