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874-14-6 molecular structure
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1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 69642
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
n1(c(=O)n(c(=O)cc1)C)C
Canonical SMILES:
Cn1ccc(=O)n(c1=O)C
InChI:
InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
InChIKey:
JSDBKAHWADVXFU-UHFFFAOYSA-N

Cite this record

CBID:69642 http://www.chembase.cn/molecule-69642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1,3-dimethyluracil
Synonyms
1,3-Dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
1,3-Dimethyl-2,4(1H,3H)-pyrimidinedione
1,3-Dimethyluracil
1,3-Dimethyluracil
2,4-Dihydroxy-1,3-dimethylpyrimidine
1,3-dimethylpyrimidine-2,4(1H,3H)-dione
1,3-二甲基-2,4(1H,3H)-嘧啶二酮
1,3-二甲基-2,4-嘧啶二酮
1,3-二甲基脲嘧啶
CAS Number
874-14-6
EC Number
212-856-4
MDL Number
MFCD00038065
Beilstein Number
124074
PubChem SID
24861711
162035368
PubChem CID
70122

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.40793887  LogD (pH = 7.4) -0.40793887 
Log P -0.40793887  Molar Refractivity 35.7627 cm3
Polarizability 13.29664 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
119 - 122°C expand Show data source
119-122 °C(lit.) expand Show data source
Hydrophobicity(logP)
-0.544 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C6H8N2O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157845 external link
Crystalline
MP Biomedicals - 05210298 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 349801 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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