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27058-54-4 molecular structure
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4-hydroxy-2-methylpyrimidine-5-carbonitrile

ChemBase ID: 288701
Molecular Formular: C6H5N3O
Molecular Mass: 135.1234
Monoisotopic Mass: 135.0432618
SMILES and InChIs

SMILES:
N#Cc1cnc(C)nc1O
Canonical SMILES:
N#Cc1cnc(nc1O)C
InChI:
InChI=1S/C6H5N3O/c1-4-8-3-5(2-7)6(10)9-4/h3H,1H3,(H,8,9,10)
InChIKey:
GSPKYRXUBCRKIF-UHFFFAOYSA-N

Cite this record

CBID:288701 http://www.chembase.cn/molecule-288701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-2-methylpyrimidine-5-carbonitrile
IUPAC Traditional name
4-hydroxy-2-methylpyrimidine-5-carbonitrile
Synonyms
4-Hydroxy-2-methylpyrimidine-5-carbonitrile
CAS Number
27058-54-4
MDL Number
MFCD17018685
PubChem SID
180674232
PubChem CID
262084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD211595 Please log in.
Data Source Data ID
PubChem 262084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.86965  H Acceptors
H Donor LogD (pH = 5.5) 0.7552586 
LogD (pH = 7.4) 0.75511724  Log P 0.75526047 
Molar Refractivity 35.3627 cm3 Polarizability 12.795247 Å3
Polar Surface Area 69.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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