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339017-59-3 molecular structure
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4-chloro-2-(methylsulfanyl)-6-(pyrrolidin-1-yl)pyrimidine

ChemBase ID: 75575
Molecular Formular: C9H12ClN3S
Molecular Mass: 229.72968
Monoisotopic Mass: 229.04404608
SMILES and InChIs

SMILES:
N1(c2cc(nc(n2)SC)Cl)CCCC1
Canonical SMILES:
CSc1nc(cc(n1)Cl)N1CCCC1
InChI:
InChI=1S/C9H12ClN3S/c1-14-9-11-7(10)6-8(12-9)13-4-2-3-5-13/h6H,2-5H2,1H3
InChIKey:
VVDFPCMQZZEGAD-UHFFFAOYSA-N

Cite this record

CBID:75575 http://www.chembase.cn/molecule-75575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-(methylsulfanyl)-6-(pyrrolidin-1-yl)pyrimidine
IUPAC Traditional name
4-chloro-2-(methylsulfanyl)-6-(pyrrolidin-1-yl)pyrimidine
Synonyms
4-Chloro-2-(methylthio)-6-(pyrrolidin-1-yl)pyrimidine 98%
CAS Number
339017-59-3
MDL Number
MFCD00973753
PubChem SID
162040493
PubChem CID
1484517

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 1484517 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2870753  LogD (pH = 7.4) 3.2892318 
Log P 3.2892594  Molar Refractivity 63.5764 cm3
Polarizability 23.188955 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
88-91°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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