2-Piperidineacetic acid, alpha-phenyl-
Basic information
- CAS
19395-41-6- Standard SMILES
O=C(O)C(c1ccccc1)C1CCCCN1- InChIKey
INGSNVSERUZOAK-UHFFFAOYSA-N- Molecular formula
- C13H17NO2
- Average molar mass
- 219.28 g/mol
- Monoisotopic mass
- 219.12592879
Overview
Ritalinic acid is a monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a monocarboxylic acid and a member of piperidines.
Names & identifiers
- Preferred name
- 2-Piperidineacetic acid, alpha-phenyl-
- IUPAC
- 2-phenyl-2-piperidin-2-ylacetic acid
- English name
- Ritalinic acid
- Molecular formula
- C13H17NO2
- Molecular weight
- 219.28
Names & synonyms
Ritalinic acid19395-41-62-Phenyl-2-(piperidin-2-yl)acetic acidalpha-Phenyl-2-piperidineacetic acidDTXSID20864888CHEBI:834812-Piperidineacetic acid, alpha-phenyl-RefChem:883659DTXCID20813356243-020-7GT4165RS9HPhenyl(2-piperidinyl)acetic acid
Show more names
RitainiritalinicaciRitalin acidLitalin acidRitainic AcidRETALINIC ACIDRITANILIC ACID
phenyl(piperidin-2-yl)acetic acid2-phenyl-2-piperidin-2-ylacetic acid2-Phenyl-2-(2-piperidyl)acetic Acidalpha-Phenylpiperidine-2-acetic acidMFCD06200695DL-threo-Ritalinic acid54631-24-22-Phenyl-2-piperidineacetic acid
Database identifiers
- CAS
19395-41-6- PubChem CID
- 86863
- DTXSID
DTXSID20864888- ChEBI
CHEBI:83481- EC Number
- 243-020-7
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 236
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Methylphenidate
Collision Cross Section150 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Physicochemical properties
- Melting point
- 236 · 236-238°C
- Boiling point
- 367.7 · 367.7±17.0 °C(Predicted)
- Density
- 1.138 · 1.138±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 1 mg/ml · Methanol: 1 mg/ml
- pka
- 3.5 · 3.50±0.10(Predicted)
- form
- Solid
- color
- White to Light yellow
- InChI
- InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
- InChIKey
- INGSNVSERUZOAK-UHFFFAOYSA-N
- SMILES
- C(C1C=CC=CC=1)(C1CCCCN1)C(O)=O
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 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: α-phenylpiperidine-2-acetic acid (EC: 243-020-7)
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2922.49.8000
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
UsesRitalinic acid is a major metabolite of Methylphenidate.
Additional notes
DefinitionChEBI: Ritalinic acid is a monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate.
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