1-(4-Methoxybenzenesulfonyl)piperidine-4-carboxylic acid
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Basic information
- CAS
385398-15-2- Standard SMILES
COc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1- InChIKey
XCSWWTGQHOOLAE-UHFFFAOYSA-N- Molecular formula
- C13H17NO5S
- Average molar mass
- 299.34 g/mol
- Monoisotopic mass
- 299.08274382
Names & identifiers
- Preferred name
- 1-(4-Methoxybenzenesulfonyl)piperidine-4-carboxylic acid
- IUPAC
- 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
- English name
- 1-[(4-METHOXYPHENYL)SULFONYL]-4-PIPERIDINECARBOXYLIC ACID
- Molecular formula
- C13H17NO5S
- Molecular weight
- 299.34
Names & synonyms
385398-15-21-(4-methoxybenzenesulfonyl)piperidine-4-carboxylic acidRefChem:425729107-482-21-[(4-Methoxyphenyl)sulfonyl]-4-piperidinecarboxylic acid1-((4-methoxyphenyl)sulfonyl)piperidine-4-carboxylic acidMFCD023314411-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxylic acid1-(4-Methoxy-benzenesulfonyl)-piperidine-4-carboxylic acid4-Piperidinecarboxylic acid, 1-[(4-methoxyphenyl)sulfonyl]-Cambridge id 6659506
Show more names
ST5108554EU-0048836BAS 03150687ASISCHEM U58557AKOS BBS-000014871-(4-methoxyphenyl)sulfonylisonipecotic acid1-(4-methoxy)phenylsulfonyl-4-piperidinemethanoic acid
Oprea1_023751Oprea1_870394SCHEMBL4799931HMS1615N02ALBB-015793SBB018361STK795179AKOS000121816
Database identifiers
- CAS
385398-15-2- PubChem CID
- 737845
- EC Number
- 107-482-2
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 428
Physicochemical properties
- Melting point
- 163 · 163-165°C
- Boiling point
- 500.8 · 500.8±60.0 °C(Predicted)
- Density
- 1.354 · 1.354±0.06 g/cm3(Predicted)
- pka
- 4.35 · 4.35±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+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_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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