Basic information
- CAS
841222-87-5- Standard SMILES
Cc1cc(C)nc(N2CCCC(C(=O)O)C2)n1- InChIKey
YCSSRSNBRMYUKP-UHFFFAOYSA-N- Molecular formula
- C12H17N3O2
- Average molar mass
- 235.28 g/mol
- Monoisotopic mass
- 235.13207679
Names & identifiers
- Preferred name
- 1-(4,6-Dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid
- IUPAC
- 1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid
- English name
- 1-(4,6-Dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid
- Molecular formula
- C12H17N3O2
- Molecular weight
- 235.28
Names & synonyms
1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid841222-87-51-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acidMFCD05251621regid848050MLS000074940CHEMBL1329611DTXSID20349504HMS2475N04HMS3449J12SBB079548AKOS000676425
Show more names
1-(4,6-Dimethyl-2-pyrimidinyl)-3-piperidinecarboxylic acid3-Piperidinecarboxylic acid, 1-(4,6-dimethyl-2-pyrimidinyl)-
AKOS021679265CCG-148318NCGC00030062-02ASN 07441663SMR000008024VS-02734DB-017247CS-0314526
Database identifiers
- CAS
841222-87-5- PubChem CID
- 650474
- DTXSID
DTXSID20349504- ChEMBL
CHEMBL1329611
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
- 275
Physicochemical properties
- Melting point
- 112 · 112-113
- Boiling point
- 455 · 455.0±55.0 °C(Predicted)
- Density
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- pka
- 4.02 · 4.02±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Suppliers2 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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