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5081-87-8 molecular structure
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3-(2-chloroethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

ChemBase ID: 83883
Molecular Formular: C10H9ClN2O2
Molecular Mass: 224.64366
Monoisotopic Mass: 224.03525522
SMILES and InChIs

SMILES:
n1(c(=O)[nH]c2c(cccc2)c1=O)CCCl
Canonical SMILES:
ClCCn1c(=O)[nH]c2c(c1=O)cccc2
InChI:
InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)
InChIKey:
HWFSVCPXNLEACG-UHFFFAOYSA-N

Cite this record

CBID:83883 http://www.chembase.cn/molecule-83883.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chloroethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
IUPAC Traditional name
3-(2-chloroethyl)-1H-quinazoline-2,4-dione
Synonyms
3-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline
3-(2-Chloroethyl)quinazoline-2,4(1H,3H)-dione
3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione
3-(2-chloroethyl)-2,4(1H,3H)-quinazolinedione
3-(2-氯乙基)-2,4(1H,3H)-喹唑啉二酮
CAS Number
5081-87-8
EC Number
225-795-3
MDL Number
MFCD00044732
PubChem SID
162071000
24866776
PubChem CID
78766

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.424407  H Acceptors
H Donor LogD (pH = 5.5) 2.285113 
LogD (pH = 7.4) 2.2850745  Log P 2.2851136 
Molar Refractivity 58.0161 cm3 Polarizability 21.057865 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
194-197°C expand Show data source
195-197 °C(lit.) expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C10H9ClN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 427705 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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