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855308-67-7 molecular structure
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4-(3-chlorothiophen-2-yl)pyrimidin-2-amine

ChemBase ID: 40571
Molecular Formular: C8H6ClN3S
Molecular Mass: 211.67134
Monoisotopic Mass: 210.99709589
SMILES and InChIs

SMILES:
c1(c2nc(ncc2)N)c(ccs1)Cl
Canonical SMILES:
Nc1nccc(n1)c1sccc1Cl
InChI:
InChI=1S/C8H6ClN3S/c9-5-2-4-13-7(5)6-1-3-11-8(10)12-6/h1-4H,(H2,10,11,12)
InChIKey:
WDEVLKIHBBWXEN-UHFFFAOYSA-N

Cite this record

CBID:40571 http://www.chembase.cn/molecule-40571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-chlorothiophen-2-yl)pyrimidin-2-amine
IUPAC Traditional name
4-(3-chlorothiophen-2-yl)pyrimidin-2-amine
Synonyms
4-(3-Chloro-2-thienyl)-2-pyrimidinamine
CAS Number
855308-67-7
MDL Number
MFCD03791168
PubChem SID
162045334
PubChem CID
2763550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763550 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.354162  H Acceptors
H Donor LogD (pH = 5.5) 2.3126123 
LogD (pH = 7.4) 2.3138483  Log P 2.313864 
Molar Refractivity 53.8276 cm3 Polarizability 21.193392 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152 - 153 °C expand Show data source
152-153°C expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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