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MFCD00665899 molecular structure
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2-[(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetic acid

ChemBase ID: 92645
Molecular Formular: C10H14N2O3S
Molecular Mass: 242.29476
Monoisotopic Mass: 242.07251332
SMILES and InChIs

SMILES:
n1c(nc(cc1C(C)(C)C)O)SCC(=O)O
Canonical SMILES:
OC(=O)CSc1nc(O)cc(n1)C(C)(C)C
InChI:
InChI=1S/C10H14N2O3S/c1-10(2,3)6-4-7(13)12-9(11-6)16-5-8(14)15/h4H,5H2,1-3H3,(H,14,15)(H,11,12,13)
InChIKey:
ZHWRASIVSHHVAC-UHFFFAOYSA-N

Cite this record

CBID:92645 http://www.chembase.cn/molecule-92645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetic acid
IUPAC Traditional name
[(4-tert-butyl-6-hydroxypyrimidin-2-yl)sulfanyl]acetic acid
Synonyms
6-tert-Butyl-2-(carboxymethylthio)-4-hydroxypyrimidine
MDL Number
MFCD00665899
PubChem SID
162079343
PubChem CID
2735707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2735707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3816466  H Acceptors
H Donor LogD (pH = 5.5) 0.63000566 
LogD (pH = 7.4) -0.6648361  Log P 2.7451868 
Molar Refractivity 62.2477 cm3 Polarizability 23.77408 Å3
Polar Surface Area 83.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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