Basic information
- CAS
797028-97-8- Standard SMILES
Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1- InChIKey
HKGJIAQYOSHPHU-UHFFFAOYSA-N- Molecular formula
- C12H17N3O2
- Average molar mass
- 235.28 g/mol
- Monoisotopic mass
- 235.13207679
Overview
1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinecarboxylic acid is a member of piperidines and a carboxylic acid.
Names & identifiers
- Preferred name
- 1-(4,6-Dimethylpyrimidin-2-yl)piperidine-4-carboxylic acid
- IUPAC
- 1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxylic acid
- English name
- 1-(4,6-DIMETHYLPYRIMIDIN-2-YL)PIPERIDINE-4-CARBOXYLICACID
- Molecular formula
- C12H17N3O2
- Molecular weight
- 235.28
Names & synonyms
1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxylic acid797028-97-8DTXSID10349619RefChem:224654DTXCID10300689826-857-8MFCD034260791-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinecarboxylic acid4-Piperidinecarboxylicacid, 1-(4,6-dimethyl-2-pyrimidinyl)-SMR000014592MLS000033737
Show more names
1-(4,6-Dimethyl-1,3-diazin-2-yl)piperidine-4-carboxylic acid, 2-(4-Carboxypiperidin-1-yl)-4,6-dimethylpyrimidine
Peakdale1_002499MLS004820314F3284-7952SCHEMBL5844330CHEMBL1389080HMS525B13CHEBI:123404HMS2369A11
Database identifiers
- CAS
797028-97-8- PubChem CID
- 655810
- DTXSID
DTXSID10349619- ChEMBL
CHEMBL1389080
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 66.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 267
Physicochemical properties
- Melting point
- 158 · 158~160℃
- Boiling point
- 455 · 455.0±55.0 °C(Predicted)
- Density
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- pka
- 4.16 · 4.16±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H227
- Precautionary statements
- 501 · P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235
- HS Code
- 2933399990 · 2933399990
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
H315 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H227
- Precautionary statements
- P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235
Chemistry & industry
Applications
Uses1-(4,6-Dimethylpyrimidin-2-yl)piperidine-4-carboxylic Acid (CAS# 797028-97-8) can be prepared as TRPA1 antagonists for pain management. It can also be used as a bactericide to treat infectious diseases.
Suppliers2 total
北京汇科盈生物科技有限公司15210661751 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Additional notes
DefinitionChEBI: 1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinecarboxylic acid is a member of piperidines and a carboxylic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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