4-Phenylpiperidine-4-carboxylic acid, compound with toluene-p-sulphonic acid

HCID 19259CAS 3627-45-0

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Basic information

Standard SMILES: O=C(O)C1(c2ccccc2)CCNCC1
InChIKey: DZZGGKPKWGPNJA-UHFFFAOYSA-N
Molecular formula: C12H15NO2
Average molar mass: 205.25 g/mol
Monoisotopic mass: 205.11027872

Names & identifiers

Preferred name: 4-Phenylpiperidine-4-carboxylic acid, compound with toluene-p-sulphonic acid
IUPAC: 4-phenylpiperidine-4-carboxylic acid

Names & synonyms

EINECS 281-391-7EC 281-391-74-Phenylpiperidine-4-carboxylic acid, compound with toluene-p-sulphonic acidRefChem:526446281-391-783949-32-03627-45-04-Phenylpiperidine-4-carboxylic acid4-Phenyl-4-piperidine carboxylic acid4-Phenyl-4-piperidinecarboxylic acid4-Piperidinecarboxylic acid, 4-phenyl-4-phenyl-piperidine-4-carboxylic acid

Show more names

MFCD00242586Norpethidinic acidNormeperidinic acidN-Demthylmeperidinic acidISONIPECOTIC ACID, 4-PHENYL-EINECS 222-844-0BRN 01711764-Piperidinecarboxylicacid, 4-phenyl-

Database identifiers

CAS: 3627-45-0、83949-32-0
PubChem CID: 19259
DTXSID: DTXSID90868772
EC Number: 222-844-0、281-391-7
Nikkaji: J86.366A

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 49.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 228

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]