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1015070-57-1 molecular structure
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6-ethynylisoquinoline

ChemBase ID: 292968
Molecular Formular: C11H7N
Molecular Mass: 153.17998
Monoisotopic Mass: 153.05784923
SMILES and InChIs

SMILES:
C#Cc1cc2c(cc1)cncc2
Canonical SMILES:
C#Cc1ccc2c(c1)ccnc2
InChI:
InChI=1S/C11H7N/c1-2-9-3-4-11-8-12-6-5-10(11)7-9/h1,3-8H
InChIKey:
ULAVHAJIBKHAPF-UHFFFAOYSA-N

Cite this record

CBID:292968 http://www.chembase.cn/molecule-292968.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethynylisoquinoline
IUPAC Traditional name
6-ethynylisoquinoline
Synonyms
6-Ethynylisoquinoline
CAS Number
1015070-57-1
PubChem SID
180678499
PubChem CID
57950541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241851 Please log in.
Data Source Data ID
PubChem 57950541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6113577  LogD (pH = 7.4) 1.890266 
Log P 1.8958855  Molar Refractivity 45.5236 cm3
Polarizability 19.639477 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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