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62484-52-0 molecular structure
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4-ethynylquinoline

ChemBase ID: 69331
Molecular Formular: C11H7N
Molecular Mass: 153.17998
Monoisotopic Mass: 153.05784923
SMILES and InChIs

SMILES:
n1ccc(c2ccccc12)C#C
Canonical SMILES:
C#Cc1ccnc2c1cccc2
InChI:
InChI=1S/C11H7N/c1-2-9-7-8-12-11-6-4-3-5-10(9)11/h1,3-8H
InChIKey:
WRBICKOJBASGMC-UHFFFAOYSA-N

Cite this record

CBID:69331 http://www.chembase.cn/molecule-69331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethynylquinoline
IUPAC Traditional name
4-ethynylquinoline
Synonyms
4-Ethynylquinoline
4-ETHYNYL-QUINOLINE
CAS Number
62484-52-0
MDL Number
MFCD08703535
PubChem SID
162035058
PubChem CID
12311932

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.263983  LogD (pH = 7.4) 2.2815073 
Log P 2.2817357  Molar Refractivity 45.1516 cm3
Polarizability 19.647356 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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