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6972-27-6 molecular structure
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6-chloro-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 60634
Molecular Formular: C6H7ClN2O2
Molecular Mass: 174.58498
Monoisotopic Mass: 174.01960515
SMILES and InChIs

SMILES:
c1(=O)n(c(cc(=O)n1C)Cl)C
Canonical SMILES:
Clc1cc(=O)n(c(=O)n1C)C
InChI:
InChI=1S/C6H7ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,1-2H3
InChIKey:
VATQPUHLFQHDBD-UHFFFAOYSA-N

Cite this record

CBID:60634 http://www.chembase.cn/molecule-60634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-chloro-1,3-dimethylpyrimidine-2,4-dione
Synonyms
6-Chloro-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
6-CHLORO-1,3-DIMETHYLURACIL
6-Chloro-1,3-dimethyluracil
4-Chloro-1,3-dimethyluracil
6-Chloro-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
6-氯-1,3-二甲基尿嘧啶
CAS Number
6972-27-6
EC Number
230-205-2
MDL Number
MFCD00038066
Beilstein Number
144393
PubChem SID
162026375
24892802
PubChem CID
81442

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.26137236  LogD (pH = 7.4) 0.26137236 
Log P 0.26137236  Molar Refractivity 50.6129 cm3
Polarizability 15.227292 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109-111°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
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
≥98% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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