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886361-45-1 molecular structure
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6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methylpyrimidin-4-ol

ChemBase ID: 40471
Molecular Formular: C12H11ClN2OS
Molecular Mass: 266.74654
Monoisotopic Mass: 266.02806166
SMILES and InChIs

SMILES:
n1c(cc(nc1C)CSc1ccc(Cl)cc1)O
Canonical SMILES:
Clc1ccc(cc1)SCc1cc(O)nc(n1)C
InChI:
InChI=1S/C12H11ClN2OS/c1-8-14-10(6-12(16)15-8)7-17-11-4-2-9(13)3-5-11/h2-6H,7H2,1H3,(H,14,15,16)
InChIKey:
ZEXDFZXJSACABT-UHFFFAOYSA-N

Cite this record

CBID:40471 http://www.chembase.cn/molecule-40471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methylpyrimidin-4-ol
IUPAC Traditional name
6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methylpyrimidin-4-ol
Synonyms
6-{[(4-Chlorophenyl)sulfanyl]methyl}-2-methyl-4-pyrimidinol
CAS Number
886361-45-1
MDL Number
MFCD08056612
PubChem SID
162045234
PubChem CID
18525985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.975283  H Acceptors
H Donor LogD (pH = 5.5) 3.6641757 
LogD (pH = 7.4) 3.6641731  Log P 3.6641843 
Molar Refractivity 71.4428 cm3 Polarizability 27.260456 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168 - 170 °C expand Show data source
168-170°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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