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27311-65-5 molecular structure
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1-(chloromethyl)isoquinoline

ChemBase ID: 804923
Molecular Formular: C10H8ClN
Molecular Mass: 177.63022
Monoisotopic Mass: 177.03452694
SMILES and InChIs

SMILES:
c1cc2c(cc1)ccnc2CCl
Canonical SMILES:
ClCc1nccc2c1cccc2
InChI:
InChI=1S/C10H8ClN/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H,7H2
InChIKey:
LSNWNTHKHQTQMT-UHFFFAOYSA-N

Cite this record

CBID:804923 http://www.chembase.cn/molecule-804923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)isoquinoline
IUPAC Traditional name
1-(chloromethyl)isoquinoline
Synonyms
1-CHLOROMETHYL-ISOQUINOLINE
CAS Number
27311-65-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22129 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22129 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) 2.3851542  LogD (pH = 7.4) 2.413391 
Log P 2.4137642  Molar Refractivity 49.696 cm3
Polarizability 20.619637 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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