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403854-21-7 molecular structure
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4,5-dichloropyrimidin-2-amine

ChemBase ID: 68373
Molecular Formular: C4H3Cl2N3
Molecular Mass: 163.99272
Monoisotopic Mass: 162.97040247
SMILES and InChIs

SMILES:
c1(nc(c(cn1)Cl)Cl)N
Canonical SMILES:
Nc1ncc(c(n1)Cl)Cl
InChI:
InChI=1S/C4H3Cl2N3/c5-2-1-8-4(7)9-3(2)6/h1H,(H2,7,8,9)
InChIKey:
LCNPRNSOGSLJFZ-UHFFFAOYSA-N

Cite this record

CBID:68373 http://www.chembase.cn/molecule-68373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dichloropyrimidin-2-amine
IUPAC Traditional name
4,5-dichloropyrimidin-2-amine
Synonyms
4,5-Dichloropyrimidin-2-amine
CAS Number
403854-21-7
MDL Number
MFCD13193667
PubChem SID
162034104
PubChem CID
21186065

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.276867  H Acceptors
H Donor LogD (pH = 5.5) 1.3274381 
LogD (pH = 7.4) 1.3278567  Log P 1.327862 
Molar Refractivity 38.0396 cm3 Polarizability 13.696628 Å3
Polar Surface Area 51.8 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
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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