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1194-76-9 molecular structure
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5-chloro-6-hydroxy-2-methyl-4,5-dihydropyrimidin-4-one

ChemBase ID: 292634
Molecular Formular: C5H5ClN2O2
Molecular Mass: 160.5584
Monoisotopic Mass: 160.00395509
SMILES and InChIs

SMILES:
CC1=NC(=O)C(Cl)C(=N1)O
Canonical SMILES:
CC1=NC(=O)C(C(=N1)O)Cl
InChI:
InChI=1S/C5H5ClN2O2/c1-2-7-4(9)3(6)5(10)8-2/h3H,1H3,(H,7,8,9,10)
InChIKey:
QOMMHMIKVITLCV-UHFFFAOYSA-N

Cite this record

CBID:292634 http://www.chembase.cn/molecule-292634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-6-hydroxy-2-methyl-4,5-dihydropyrimidin-4-one
IUPAC Traditional name
5-chloro-6-hydroxy-2-methyl-5H-pyrimidin-4-one
Synonyms
5-Chloro-6-hydroxy-2-methylpyrimidin-4(3H)-one
CAS Number
1194-76-9
PubChem SID
180678165
PubChem CID
73994932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241486 Please log in.
Data Source Data ID
PubChem 73994932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7198485  H Acceptors
H Donor LogD (pH = 5.5) -3.6591303 
LogD (pH = 7.4) -4.4620533  Log P -0.30370516 
Molar Refractivity 34.0661 cm3 Polarizability 13.226279 Å3
Polar Surface Area 62.02 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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