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108097-02-5 molecular structure
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4,7,8-trichloro-2-methylquinoline

ChemBase ID: 816021
Molecular Formular: C10H6Cl3N
Molecular Mass: 246.52034
Monoisotopic Mass: 244.95658224
SMILES and InChIs

SMILES:
c1(c(c2c(cc1)c(cc(n2)C)Cl)Cl)Cl
Canonical SMILES:
Cc1cc(Cl)c2c(n1)c(Cl)c(cc2)Cl
InChI:
InChI=1S/C10H6Cl3N/c1-5-4-8(12)6-2-3-7(11)9(13)10(6)14-5/h2-4H,1H3
InChIKey:
YWSNYNKOWMWXRR-UHFFFAOYSA-N

Cite this record

CBID:816021 http://www.chembase.cn/molecule-816021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,7,8-trichloro-2-methylquinoline
IUPAC Traditional name
4,7,8-trichloro-2-methylquinoline
Synonyms
2-METHYL-4,7,8-TRICHLOROQUINOLINE
CAS Number
108097-02-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39618 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39618 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) 4.0743055  LogD (pH = 7.4) 4.0744033 
Log P 4.0744047  Molar Refractivity 58.9852 cm3
Polarizability 24.377514 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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