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16234-40-5 molecular structure
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2-chlorothieno[3,2-d]pyrimidin-4-amine

ChemBase ID: 67206
Molecular Formular: C6H4ClN3S
Molecular Mass: 185.63406
Monoisotopic Mass: 184.98144582
SMILES and InChIs

SMILES:
c1(nc2c(c(n1)N)scc2)Cl
Canonical SMILES:
Clc1nc(N)c2c(n1)ccs2
InChI:
InChI=1S/C6H4ClN3S/c7-6-9-3-1-2-11-4(3)5(8)10-6/h1-2H,(H2,8,9,10)
InChIKey:
XGASPHHTVSWLNM-UHFFFAOYSA-N

Cite this record

CBID:67206 http://www.chembase.cn/molecule-67206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chlorothieno[3,2-d]pyrimidin-4-amine
IUPAC Traditional name
2-chlorothieno[3,2-d]pyrimidin-4-amine
Synonyms
4-Amino-2-chlorothieno[3,2-d]pyrimidine
CAS Number
16234-40-5
MDL Number
MFCD11109812
PubChem SID
162032942
PubChem CID
45789711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45789711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.459768  H Acceptors
H Donor LogD (pH = 5.5) 1.9856615 
LogD (pH = 7.4) 1.9856921  Log P 1.9856925 
Molar Refractivity 46.2029 cm3 Polarizability 17.877806 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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