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52791-05-6 molecular structure
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4-chloro-7H,8H-[1,4]dioxino[2,3-g]quinazoline

ChemBase ID: 66752
Molecular Formular: C10H7ClN2O2
Molecular Mass: 222.62778
Monoisotopic Mass: 222.01960515
SMILES and InChIs

SMILES:
n1cnc(c2cc3c(cc12)OCCO3)Cl
Canonical SMILES:
Clc1ncnc2c1cc1OCCOc1c2
InChI:
InChI=1S/C10H7ClN2O2/c11-10-6-3-8-9(15-2-1-14-8)4-7(6)12-5-13-10/h3-5H,1-2H2
InChIKey:
KOSFQWDAKWKNJM-UHFFFAOYSA-N

Cite this record

CBID:66752 http://www.chembase.cn/molecule-66752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-7H,8H-[1,4]dioxino[2,3-g]quinazoline
IUPAC Traditional name
4-chloro-7H,8H-[1,4]dioxino[2,3-g]quinazoline
Synonyms
4-Chloro-6,7-dimethylenedioxyquinazoline
CAS Number
52791-05-6
MDL Number
MFCD09838958
PubChem SID
162032488
PubChem CID
18932867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18932867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.762372  LogD (pH = 7.4) 1.7624164 
Log P 1.762417  Molar Refractivity 55.624 cm3
Polarizability 22.306097 Å3 Polar Surface Area 44.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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