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22404-46-2 molecular structure
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4-chloro-N-methylpyrimidin-2-amine

ChemBase ID: 68376
Molecular Formular: C5H6ClN3
Molecular Mass: 143.57424
Monoisotopic Mass: 143.02502489
SMILES and InChIs

SMILES:
c1(nc(ccn1)Cl)NC
Canonical SMILES:
CNc1nc(Cl)ccn1
InChI:
InChI=1S/C5H6ClN3/c1-7-5-8-3-2-4(6)9-5/h2-3H,1H3,(H,7,8,9)
InChIKey:
UKLSJMPZHKFSQJ-UHFFFAOYSA-N

Cite this record

CBID:68376 http://www.chembase.cn/molecule-68376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-methylpyrimidin-2-amine
IUPAC Traditional name
4-chloro-N-methylpyrimidin-2-amine
Synonyms
4-Chloro-N-methylpyrimidin-2-amine
CAS Number
22404-46-2
MDL Number
MFCD09834973
PubChem SID
162034107
PubChem CID
12397680

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.15907  H Acceptors
H Donor LogD (pH = 5.5) 1.0230155 
LogD (pH = 7.4) 1.0254898  Log P 1.0255215 
Molar Refractivity 38.7282 cm3 Polarizability 13.50538 Å3
Polar Surface Area 37.81 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
TSCA Listed
false expand Show data source
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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