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40176-78-1 molecular structure
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2-ethynylquinoline

ChemBase ID: 806184
Molecular Formular: C11H7N
Molecular Mass: 153.17998
Monoisotopic Mass: 153.05784923
SMILES and InChIs

SMILES:
c1cc2c(cc1)ccc(n2)C#C
Canonical SMILES:
C#Cc1ccc2c(n1)cccc2
InChI:
InChI=1S/C11H7N/c1-2-10-8-7-9-5-3-4-6-11(9)12-10/h1,3-8H
InChIKey:
KLJNCYLWOJPRSX-UHFFFAOYSA-N

Cite this record

CBID:806184 http://www.chembase.cn/molecule-806184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynylquinoline
IUPAC Traditional name
2-ethynylquinoline
Synonyms
2-ETHYNYL-QUINOLINE
CAS Number
40176-78-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23548 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23548 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) 2.6662216  LogD (pH = 7.4) 2.667569 
Log P 2.667586  Molar Refractivity 44.7796 cm3
Polarizability 19.649658 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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