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100130-05-0 molecular structure
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5-amino-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

ChemBase ID: 67840
Molecular Formular: C6H7N3O2S
Molecular Mass: 185.20368
Monoisotopic Mass: 185.02589748
SMILES and InChIs

SMILES:
c1(nc(c(cn1)N)C(=O)O)SC
Canonical SMILES:
CSc1ncc(c(n1)C(=O)O)N
InChI:
InChI=1S/C6H7N3O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,7H2,1H3,(H,10,11)
InChIKey:
NTEPDMJNOBYJHJ-UHFFFAOYSA-N

Cite this record

CBID:67840 http://www.chembase.cn/molecule-67840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
IUPAC Traditional name
5-amino-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
Synonyms
5-Amino-2-(methylthio)pyrimidine-4-carboxylic acid
4-Pyrimidinecarboxylic acid, 5-amino-2-(methylthio)-
CAS Number
100130-05-0
MDL Number
MFCD12407810
PubChem SID
162033575
PubChem CID
15341443

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1293745  H Acceptors
H Donor LogD (pH = 5.5) -0.16653642 
LogD (pH = 7.4) -1.8603234  Log P 1.2212459 
Molar Refractivity 47.0118 cm3 Polarizability 17.035177 Å3
Polar Surface Area 89.1 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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