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841222-87-5 molecular structure
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1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid

ChemBase ID: 22200
Molecular Formular: C12H17N3O2
Molecular Mass: 235.28228
Monoisotopic Mass: 235.1320768
SMILES and InChIs

SMILES:
c1c(nc(nc1C)N1CCCC(C1)C(=O)O)C
Canonical SMILES:
OC(=O)C1CCCN(C1)c1nc(C)cc(n1)C
InChI:
InChI=1S/C12H17N3O2/c1-8-6-9(2)14-12(13-8)15-5-3-4-10(7-15)11(16)17/h6,10H,3-5,7H2,1-2H3,(H,16,17)
InChIKey:
YCSSRSNBRMYUKP-UHFFFAOYSA-N

Cite this record

CBID:22200 http://www.chembase.cn/molecule-22200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid
IUPAC Traditional name
1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid
Synonyms
1-(4,6-Dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid
CAS Number
841222-87-5
MDL Number
MFCD05251621
PubChem SID
160985507
PubChem CID
650474

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 650474 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9878316  H Acceptors
H Donor LogD (pH = 5.5) -0.2328224 
LogD (pH = 7.4) -1.7920542  Log P 0.05601364 
Molar Refractivity 64.5078 cm3 Polarizability 24.07265 Å3
Polar Surface Area 66.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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