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58421-79-7 molecular structure
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4-chloro-6-methylquinazoline

ChemBase ID: 261765
Molecular Formular: C9H7ClN2
Molecular Mass: 178.61828
Monoisotopic Mass: 178.02977591
SMILES and InChIs

SMILES:
c12c(ncnc1ccc(c2)C)Cl
Canonical SMILES:
Cc1ccc2c(c1)c(Cl)ncn2
InChI:
InChI=1S/C9H7ClN2/c1-6-2-3-8-7(4-6)9(10)12-5-11-8/h2-5H,1H3
InChIKey:
XNILKVADCMYCQT-UHFFFAOYSA-N

Cite this record

CBID:261765 http://www.chembase.cn/molecule-261765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-methylquinazoline
IUPAC Traditional name
4-chloro-6-methylquinazoline
Synonyms
4-chloro-6-methylquinazoline
CAS Number
58421-79-7
MDL Number
MFCD03665203
PubChem SID
164317675
PubChem CID
940217

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 940217 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7626894  LogD (pH = 7.4) 2.7627056 
Log P 2.7627058  Molar Refractivity 49.7078 cm3
Polarizability 19.75573 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
105 - 107°C expand Show data source
Hydrophobicity(logP)
2.322 expand Show data source
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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