1-[2-(Methylsulfonyl)-4-nitrophenyl]piperidine-4-carboxylic acid
Basic information
- CAS
951624-91-2- Standard SMILES
CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C(=O)O)CC1- InChIKey
FVMZHPRXINPKHD-UHFFFAOYSA-N- Molecular formula
- C13H16N2O6S
- Average molar mass
- 328.34 g/mol
Names & identifiers
- Preferred name
- 1-[2-(Methylsulfonyl)-4-nitrophenyl]piperidine-4-carboxylic acid
- IUPAC
- 1-(2-methylsulfonyl-4-nitrophenyl)piperidine-4-carboxylic acid
- English name
- 1-[2-(Methylsulfonyl)-4-nitrophenyl]piperidine-4-carboxylic acid
- Molecular formula
- C13H16N2O6S
- Molecular weight
- 328.34
Names & synonyms
1-[2-(Methylsulfonyl)-4-nitrophenyl]piperidine-4-carboxylic acid951624-91-21-(2-methylsulfonyl-4-nitrophenyl)piperidine-4-carboxylic acid1-(2-(Methylsulfonyl)-4-nitrophenyl)piperidine-4-carboxylic acidMFCD08692393AKOS0158523941-[2-(Methylsulphonyl)-4-nitrophenyl]piperidine-4-carboxylic acid4-Piperidinecarboxylic acid, 1-[2-(methylsulfonyl)-4-nitrophenyl]-
Database identifiers
- CAS
951624-91-2
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 530
Physicochemical properties
- Melting point
- 229 · 229-231°C
- Boiling point
- 623.4 · 623.4±55.0 °C(Predicted)
- Density
- 1.442 · 1.442±0.06 g/cm3(Predicted)
- pka
- 4.44 · 4.44±0.20(Predicted)
- 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.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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