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80278-68-8 molecular structure
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5-(chloromethyl)isoquinoline hydrochloride

ChemBase ID: 292774
Molecular Formular: C10H9Cl2N
Molecular Mass: 214.09116
Monoisotopic Mass: 213.01120465
SMILES and InChIs

SMILES:
Cl.ClCc1cccc2c1ccnc2
Canonical SMILES:
ClCc1cccc2c1ccnc2.Cl
InChI:
InChI=1S/C10H8ClN.ClH/c11-6-8-2-1-3-9-7-12-5-4-10(8)9;/h1-5,7H,6H2;1H
InChIKey:
KBVRPRVLDOEOSG-UHFFFAOYSA-N

Cite this record

CBID:292774 http://www.chembase.cn/molecule-292774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)isoquinoline hydrochloride
IUPAC Traditional name
5-(chloromethyl)isoquinoline hydrochloride
Synonyms
5-(Chloromethyl)isoquinoline hydrochloride
CAS Number
80278-68-8
PubChem SID
180678305
PubChem CID
68182290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241641 Please log in.
Data Source Data ID
PubChem 68182290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2233734  LogD (pH = 7.4) 2.3306844 
Log P 2.3322923  Molar Refractivity 50.2182 cm3
Polarizability 20.618238 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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