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731757-43-0 molecular structure
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2-(chloromethyl)-N,N-dimethylpyrimidin-4-amine

ChemBase ID: 796545
Molecular Formular: C7H10ClN3
Molecular Mass: 171.6274
Monoisotopic Mass: 171.05632502
SMILES and InChIs

SMILES:
c1c(nc(nc1)CCl)N(C)C
Canonical SMILES:
ClCc1nccc(n1)N(C)C
InChI:
InChI=1S/C7H10ClN3/c1-11(2)7-3-4-9-6(5-8)10-7/h3-4H,5H2,1-2H3
InChIKey:
AUBFBOVQRTYQQI-UHFFFAOYSA-N

Cite this record

CBID:796545 http://www.chembase.cn/molecule-796545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-N,N-dimethylpyrimidin-4-amine
IUPAC Traditional name
2-(chloromethyl)-N,N-dimethylpyrimidin-4-amine
Synonyms
2-(ChloroMethyl)-N,N-diMethylpyriMidin-4-aMine
CAS Number
731757-43-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3316 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3316 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9319221  LogD (pH = 7.4) 1.9603082 
Log P 1.9606826  Molar Refractivity 46.842 cm3
Polarizability 17.044432 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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