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24188-80-5 molecular structure
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1-chloro-7-methylisoquinoline

ChemBase ID: 804256
Molecular Formular: C10H8ClN
Molecular Mass: 177.63022
Monoisotopic Mass: 177.03452694
SMILES and InChIs

SMILES:
c1(cc2c(cc1)ccnc2Cl)C
Canonical SMILES:
Cc1ccc2c(c1)c(Cl)ncc2
InChI:
InChI=1S/C10H8ClN/c1-7-2-3-8-4-5-12-10(11)9(8)6-7/h2-6H,1H3
InChIKey:
FBQJSTRRHBTMMQ-UHFFFAOYSA-N

Cite this record

CBID:804256 http://www.chembase.cn/molecule-804256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-7-methylisoquinoline
IUPAC Traditional name
1-chloro-7-methylisoquinoline
Synonyms
1-CHLORO-7-METHYLISOQUINOLINE
CAS Number
24188-80-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21153 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21153 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) 3.0826283  LogD (pH = 7.4) 3.0826926 
Log P 3.0826933  Molar Refractivity 51.2586 cm3
Polarizability 20.660788 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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