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31058-83-0 molecular structure
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6-chloro-N,N-dimethylpyrimidin-4-amine

ChemBase ID: 48341
Molecular Formular: C6H8ClN3
Molecular Mass: 157.60082
Monoisotopic Mass: 157.04067495
SMILES and InChIs

SMILES:
c1(cc(ncn1)Cl)N(C)C
Canonical SMILES:
CN(c1ncnc(c1)Cl)C
InChI:
InChI=1S/C6H8ClN3/c1-10(2)6-3-5(7)8-4-9-6/h3-4H,1-2H3
InChIKey:
WAGVAZQFCOMORW-UHFFFAOYSA-N

Cite this record

CBID:48341 http://www.chembase.cn/molecule-48341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-N,N-dimethylpyrimidin-4-amine
IUPAC Traditional name
6-chloro-N,N-dimethylpyrimidin-4-amine
Synonyms
N-(6-Chloro-4-pyrimidinyl)-N,N-dimethylamine
6-Chloro-N,N-dimethylpyrimidin-4-amine
6-Chloro-N,N-dimethylpyrimidin-4-amine
CAS Number
31058-83-0
MDL Number
MFCD09756954
PubChem SID
162053104
PubChem CID
13869568

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5753497  LogD (pH = 7.4) 1.5764447 
Log P 1.5764587  Molar Refractivity 43.3305 cm3
Polarizability 15.327949 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C6H8ClN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00409 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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