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6625-94-1 molecular structure
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2,4,7-trichloroquinazoline

ChemBase ID: 294128
Molecular Formular: C8H3Cl3N2
Molecular Mass: 233.48182
Monoisotopic Mass: 231.93618115
SMILES and InChIs

SMILES:
Clc1cc2nc(Cl)nc(Cl)c2cc1
Canonical SMILES:
Clc1ccc2c(c1)nc(nc2Cl)Cl
InChI:
InChI=1S/C8H3Cl3N2/c9-4-1-2-5-6(3-4)12-8(11)13-7(5)10/h1-3H
InChIKey:
MFVNIGBXSLGABC-UHFFFAOYSA-N

Cite this record

CBID:294128 http://www.chembase.cn/molecule-294128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,7-trichloroquinazoline
IUPAC Traditional name
2,4,7-trichloroquinazoline
Synonyms
2,4,7-Trichloroquinazoline
CAS Number
6625-94-1
PubChem SID
180679659
PubChem CID
246037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 246037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7618794  LogD (pH = 7.4) 3.7618794 
Log P 3.7618794  Molar Refractivity 54.97 cm3
Polarizability 21.900997 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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