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770-30-9 molecular structure
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4-amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile

ChemBase ID: 88049
Molecular Formular: C6H6N4S
Molecular Mass: 166.20364
Monoisotopic Mass: 166.03131721
SMILES and InChIs

SMILES:
n1c(nc(c(c1)C#N)N)SC
Canonical SMILES:
CSc1ncc(c(n1)N)C#N
InChI:
InChI=1S/C6H6N4S/c1-11-6-9-3-4(2-7)5(8)10-6/h3H,1H3,(H2,8,9,10)
InChIKey:
VYDHBDPZNLVELI-UHFFFAOYSA-N

Cite this record

CBID:88049 http://www.chembase.cn/molecule-88049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile
IUPAC Traditional name
4-amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile
Synonyms
4-amino-2-(methylthio)pyrimidine-5-carbonitrile
4-Amino-5-cyano-2-(methylthio)pyrimidine
4-Amino-2-(methylthio)pyrimidine-5-carbonitrile
4-Amino-5-cyano-2-(methylthio)pyrimidine 97%
4-氨基-2-(甲基硫代)嘧啶-5-腈
CAS Number
770-30-9
MDL Number
MFCD00023237
PubChem SID
162075089
PubChem CID
295757

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.118464  H Acceptors
H Donor LogD (pH = 5.5) 0.97815627 
LogD (pH = 7.4) 0.97836375  Log P 0.9783664 
Molar Refractivity 46.1627 cm3 Polarizability 16.451363 Å3
Polar Surface Area 75.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240-243°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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