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1260664-41-2 molecular structure
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1-chloroisoquinoline-6-carbonitrile

ChemBase ID: 800498
Molecular Formular: C10H5ClN2
Molecular Mass: 188.6131
Monoisotopic Mass: 188.01412585
SMILES and InChIs

SMILES:
c1cc2c(cc1C#N)ccnc2Cl
Canonical SMILES:
N#Cc1ccc2c(c1)ccnc2Cl
InChI:
InChI=1S/C10H5ClN2/c11-10-9-2-1-7(6-12)5-8(9)3-4-13-10/h1-5H
InChIKey:
PEGDRHQYGZULLT-UHFFFAOYSA-N

Cite this record

CBID:800498 http://www.chembase.cn/molecule-800498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloroisoquinoline-6-carbonitrile
IUPAC Traditional name
1-chloroisoquinoline-6-carbonitrile
Synonyms
1-CHLORO-6-ISOQUINOLINECARBONITRILE
CAS Number
1260664-41-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O16506 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4253619  LogD (pH = 7.4) 2.425368 
Log P 2.425368  Molar Refractivity 51.939 cm3
Polarizability 20.707148 Å3 Polar Surface Area 36.68 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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