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86-96-4 molecular structure
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1,2,3,4-tetrahydroquinazoline-2,4-dione

ChemBase ID: 109048
Molecular Formular: C8H6N2O2
Molecular Mass: 162.14544
Monoisotopic Mass: 162.04292744
SMILES and InChIs

SMILES:
O=c1[nH]c(=O)c2c([nH]1)cccc2
Canonical SMILES:
O=c1[nH]c2ccccc2c(=O)[nH]1
InChI:
InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
InChIKey:
SDQJTWBNWQABLE-UHFFFAOYSA-N

Cite this record

CBID:109048 http://www.chembase.cn/molecule-109048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4-tetrahydroquinazoline-2,4-dione
IUPAC Traditional name
1,3-dihydroquinazoline-2,4-dione
Synonyms
Quinazoline-2,4(1H,3H)-dione
BENZOYLENEUREA
2,4(1H,3H)-Quinazolinedione
Benzoyleneurea
2,4(1H,3H)-喹唑啉二酮
亚苯甲酰基脲
CAS Number
86-96-4
EC Number
201-712-6
MDL Number
MFCD00006699
Beilstein Number
383776
PubChem SID
162094734
24848378
PubChem CID
64048

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.662499  H Acceptors
H Donor LogD (pH = 5.5) 1.396918 
LogD (pH = 7.4) 1.3946093  Log P 1.3969476 
Molar Refractivity 43.7761 cm3 Polarizability 15.51655 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
300 °C(lit.) expand Show data source
RTECS
VA1390000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H303 expand Show data source
GHS Precautionary statements
P312 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H6N2O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209632 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 142026 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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