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439147-95-2 molecular structure
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4-chloro-2,5,8-trimethylquinoline

ChemBase ID: 813216
Molecular Formular: C12H12ClN
Molecular Mass: 205.68338
Monoisotopic Mass: 205.06582707
SMILES and InChIs

SMILES:
c1c(c2c(c(c1)C)c(cc(n2)C)Cl)C
Canonical SMILES:
Cc1cc(Cl)c2c(n1)c(C)ccc2C
InChI:
InChI=1S/C12H12ClN/c1-7-4-5-8(2)12-11(7)10(13)6-9(3)14-12/h4-6H,1-3H3
InChIKey:
OKNZZVAEBHNPDW-UHFFFAOYSA-N

Cite this record

CBID:813216 http://www.chembase.cn/molecule-813216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2,5,8-trimethylquinoline
IUPAC Traditional name
4-chloro-2,5,8-trimethylquinoline
Synonyms
4-CHLORO-2,5,8-TRIMETHYLQUINOLINE
CAS Number
439147-95-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34311 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34311 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8493946  LogD (pH = 7.4) 3.892578 
Log P 3.8931582  Molar Refractivity 59.458 cm3
Polarizability 24.136509 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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