Basic information
- Standard SMILES
O=C(O)C1CCNCC1- InChIKey
SRJOCJYGOFTFLH-UHFFFAOYSA-N- Molecular formula
- C6H11NO2
- Average molar mass
- 129.16 g/mol
- Monoisotopic mass
- 129.07897859
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-Piperidinecarboxylic acid
- IUPAC
- piperidine-4-carboxylic acid
- English name
- Isonipecotic acid
- Molecular formula
- C6H11NO2
- Molecular weight
- 129.16
Names & synonyms
Isonipecotic acidPiperidine-4-carboxylic acid498-94-24-Piperidinecarboxylic acid4-CarboxypiperidineHexahydroisonicotinic acidM5TZP1RWIENSC-61049DTXSID9060100RefChem:149589DTXCID1040744207-872-3
Show more names
Inp-OHPiperidin-4-carboxylic acidH-PIC(4)-OHh-dl-inp-ohIsonipecotic acisonipecotic acid
h-inp-ohMFCD00006004Isonicotinic acid, hexahydro-Acide isonipecotique4-Hexahydroisonicotinic aciddl-isopipecolinic acidNSC 61049Acide piperidine-carboxylique-4
Database identifiers
- CAS
498-94-2- PubChem CID
- 3773
- DTXSID
DTXSID9060100- ChEMBL
CHEMBL279998- UNII
- M5TZP1RWIE
- EC Number
- 207-872-3
- Nikkaji
- J6.113A
Properties
Computed structural properties
- XLogP
- -3
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 108
Physicochemical properties
- Melting point
- 300 °C · >300 °C(lit.)
- Boiling point
- 239.22 °C · 239.22°C (rough estimate)
- Density
- 1.1426 · 1.1426 (rough estimate)
- refractive index
- 1.4587 · 1.4587 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Water
- form
- Powder
- pka
- 1 · pK1:3.73(+1);pK2:10.72(0) (25°C)
- color
- White to faint pink-beige
- Water Solubility
- soluble
- Merck
- 14 · 14,5189
- BRN
- 112553 · 112553
- InChI
- InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)
- InChIKey
- SRJOCJYGOFTFLH-UHFFFAOYSA-N
- SMILES
- N1CCC(C(O)=O)CC1
- CAS DataBase Reference
- 498 · 498-94-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 TZP1RWIE · M5TZP1RWIE
- EPA Substance Registry System
- 4 · 4-Piperidinecarboxylic acid (498-94-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- RTECS
- 5150000 · NS5150000
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29333999 · 29333999
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.3% (1 of 79) of reports.
Warning
H315 (98.7%): 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)
Aggregated GHS information provided per 79 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 18-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/20353
4-Piperidinecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (98.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NS5150000
- hs_code
- 29333999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Piperidinecarboxylic acid: ACTIVE
Applications
UsesA GABA-A receptor partial agonist
Upstream & downstream products
Downstream products
Related reactions
260 records
Linked notes
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