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901586-62-7 molecular structure
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4-chloro-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine

ChemBase ID: 144013
Molecular Formular: C10H14ClN3
Molecular Mass: 211.69126
Monoisotopic Mass: 211.08762514
SMILES and InChIs

SMILES:
CCc1cc(nc(n1)N1CCCC1)Cl
Canonical SMILES:
CCc1cc(Cl)nc(n1)N1CCCC1
InChI:
InChI=1S/C10H14ClN3/c1-2-8-7-9(11)13-10(12-8)14-5-3-4-6-14/h7H,2-6H2,1H3
InChIKey:
HJNGFOJOKNIVKF-UHFFFAOYSA-N

Cite this record

CBID:144013 http://www.chembase.cn/molecule-144013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
IUPAC Traditional name
4-chloro-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
Synonyms
4-Chloro-6-ethyl-2-pyrrolidin-1-ylpyrimidine
4-chloro-6-ethyl-2-pyrrolidin-1-ylpyrimidine
CAS Number
901586-62-7
MDL Number
MFCD08060000
PubChem SID
162238230
PubChem CID
17750886

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8931046  LogD (pH = 7.4) 2.8984225 
Log P 2.8984907  Molar Refractivity 59.7224 cm3
Polarizability 21.868677 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C10H14ClN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00583 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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