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1126-44-9 molecular structure
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2-(methylsulfanyl)pyrimidine-4-carboxylic acid

ChemBase ID: 66709
Molecular Formular: C6H6N2O2S
Molecular Mass: 170.18904
Monoisotopic Mass: 170.01499844
SMILES and InChIs

SMILES:
c1(nc(ccn1)C(=O)O)SC
Canonical SMILES:
CSc1nccc(n1)C(=O)O
InChI:
InChI=1S/C6H6N2O2S/c1-11-6-7-3-2-4(8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKey:
IAGNLKODEFUQDV-UHFFFAOYSA-N

Cite this record

CBID:66709 http://www.chembase.cn/molecule-66709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)pyrimidine-4-carboxylic acid
IUPAC Traditional name
2-(methylsulfanyl)pyrimidine-4-carboxylic acid
Synonyms
2-(methylthio)pyrimidine-4-carboxylic acid
2-Methylsulfanylpyrimidine-4-carboxylic acid
CAS Number
1126-44-9
MDL Number
MFCD09834808
PubChem SID
162032445
PubChem CID
295775

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 295775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4886403  H Acceptors
H Donor LogD (pH = 5.5) -0.61232203 
LogD (pH = 7.4) -1.9815434  Log P 1.4001719 
Molar Refractivity 42.3114 cm3 Polarizability 15.86772 Å3
Polar Surface Area 63.08 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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