CAS 83949-32-0 4-Piperidinecarboxylic acid, 4-phenyl-, 4-methylbenzenesulfonate (1:1) (HCID 2723657)

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Basic information

CAS: 83949-32-0
Standard SMILES: Cc1ccc(S(=O)(=O)O)cc1.O=C(O)C1(c2ccccc2)CCNCC1
InChIKey: NQLZTDKDXBKUGY-UHFFFAOYSA-N
Molecular formula: C19H23NO5S
Average molar mass: 377.5 g/mol
Monoisotopic mass: 377.12969401

Names & identifiers

Preferred name: 4-Piperidinecarboxylic acid, 4-phenyl-, 4-methylbenzenesulfonate (1:1)
IUPAC: 4-methylbenzenesulfonic acid;4-phenylpiperidine-4-carboxylic acid
English name: 4-Phenyl-4-piperidinecarboxylic acid 4-methyl-benzenesulfonate
Molecular formula: C19H23NO5S
Molecular weight: 377.45

Names & synonyms

4-Piperidinecarboxylic acid, 4-phenyl-, 4-methylbenzenesulfonate (1:1)RefChem:5265214-methylbenzene-1-sulfonic acid; 4-phenylpiperidine-4-carboxylic acid4-phenylpiperidine-4-carboxylic acid compound with 4-methylbenzenesulfonic acid (1:1)4-methylbenzenesulfonic acid;4-phenylpiperidine-4-carboxylic acid4-PHENYL-4-PIPERIDINECARBOXYLIC ACID 4-METHYLBENZENESULFONATEMFCD000447094-phenyl-4-piperidinecarboxylic acid p-methylbenzenesulfonate4-Phenylpiperidine-4-carboxylic acid p-methylbenzenesulfonate4-Piperidinecarboxylic acid, 4-phenyl-, 4-methylbenzenesulfonate4-Phenyl-4-piperidinecarboxylic Acid 4-Methylbenzenesulfonate; 4-Carboxy-4-phenylpiperidine p-Toluenesulfonate; 4-Phenyl-4-piperidinecarboxylic Acid p-Toluenesulfonate; 4-Phenylpiperidine-4-carboxylic Acid p-Toluenesulfonic Acid Salt; 4-Phenylpiperidine-4-carboxylic Acid TosylateRUB5D9T6QC

Show more names

4-CARBOXY-4-PHENYLPIPERIDINE TOSYLATE4-CARBOXY-4-PHENYLPIPERIDINIUM P-TOLUENESULFONATE4-PHENYL-4-PIPERIDINE CARBOXYLIC ACID-4-TOLUESULFO

Properties

Computed structural properties

Topological polar surface area: 112 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 26
Formal charge: 0
Complexity: 434

Physicochemical properties

Melting point: 225 · 225-229 °C
solubility: soluble in DMSO, Methanol
form: Solid
color: White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 37 · 37/39-26
HS Code: 29333990 · 29333990
REACH Registrations: Active

Safety & regulation

Safety data

hs_code: 29333990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 37/39-26
Hazard statements: H302
REACH Registrations: Active
Precautionary statements: P264-P270-P301+P312-P330-P501

Chemistry & industry

Applications

Uses4-Phenyl-4-piperidinecarboxylic Acid 4-Methylbenzenesulfonate is used in the synthesis of novel α1a adrenoceptor-selective dihydropyridine antagonists which affect the CNS and smooth muscle system.