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5429-00-5 molecular structure
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2-chloro-4-(piperidin-1-yl)pyrimidine

ChemBase ID: 294249
Molecular Formular: C9H12ClN3
Molecular Mass: 197.66468
Monoisotopic Mass: 197.07197508
SMILES and InChIs

SMILES:
Clc1nccc(N2CCCCC2)n1
Canonical SMILES:
Clc1nccc(n1)N1CCCCC1
InChI:
InChI=1S/C9H12ClN3/c10-9-11-5-4-8(12-9)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2
InChIKey:
KYWPHKLNTWDUPZ-UHFFFAOYSA-N

Cite this record

CBID:294249 http://www.chembase.cn/molecule-294249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(piperidin-1-yl)pyrimidine
IUPAC Traditional name
2-chloro-4-(piperidin-1-yl)pyrimidine
Synonyms
2-Chloro-4-(piperidin-1-yl)pyrimidine
2-CHLORO-4-PIPERIDIN-1-YL-PYRIMIDINE
(2-CHLOROPYRIMIDIN-4-YL)PIPERIDINE
CAS Number
5429-00-5
PubChem SID
180679780
PubChem CID
224663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 224663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5106592  LogD (pH = 7.4) 2.511147 
Log P 2.5111532  Molar Refractivity 55.105 cm3
Polarizability 20.167362 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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