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38026-46-9 molecular structure
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ethyl 4-hydroxy-2-sulfanylpyrimidine-5-carboxylate

ChemBase ID: 138729
Molecular Formular: C7H8N2O3S
Molecular Mass: 200.21502
Monoisotopic Mass: 200.02556313
SMILES and InChIs

SMILES:
CCOC(=O)c1cnc(nc1O)S
Canonical SMILES:
CCOC(=O)c1cnc(nc1O)S
InChI:
InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)
InChIKey:
FQFSHLBWRUOCPX-UHFFFAOYSA-N

Cite this record

CBID:138729 http://www.chembase.cn/molecule-138729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-2-sulfanylpyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 4-hydroxy-2-sulfanylpyrimidine-5-carboxylate
Synonyms
2-Thioisoorotic acid ethyl ester
5-Carbethoxy-4-hydroxy-2-mercaptopyrimidine
Ethyl 2-thiouracil-5-carboxylate
5-Carbethoxy-2-thiouracil
2-硫代尿嘧啶-5-甲酸乙酯
5-乙酯基-2-硫代尿嘧啶
CAS Number
38026-46-9
EC Number
253-749-2
MDL Number
MFCD00006074
PubChem SID
24888373
162232980
PubChem CID
735952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
855251 external link Add to cart Please log in.
Data Source Data ID
PubChem 735952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.696662  H Acceptors
H Donor LogD (pH = 5.5) 2.12264 
LogD (pH = 7.4) 2.1023285  Log P 2.1229057 
Molar Refractivity 49.7464 cm3 Polarizability 18.591814 Å3
Polar Surface Area 72.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
249-255 °C (dec.)(lit.) expand Show data source
RTECS
UV7775000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H8N2O3S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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