Home > Compound List > Compound details
30413-58-2 molecular structure
click picture or here to close

2-ethynyl-6-methylpyridine

ChemBase ID: 235391
Molecular Formular: C8H7N
Molecular Mass: 117.14788
Monoisotopic Mass: 117.05784923
SMILES and InChIs

SMILES:
C(#C)c1nc(ccc1)C
Canonical SMILES:
C#Cc1cccc(n1)C
InChI:
InChI=1S/C8H7N/c1-3-8-6-4-5-7(2)9-8/h1,4-6H,2H3
InChIKey:
RUFOVPQUNXLVFW-UHFFFAOYSA-N

Cite this record

CBID:235391 http://www.chembase.cn/molecule-235391.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynyl-6-methylpyridine
IUPAC Traditional name
2-ethynyl-6-methylpyridine
Synonyms
2-ethynyl-6-methylpyridine
CAS Number
30413-58-2
MDL Number
MFCD08703491
PubChem SID
164291301
PubChem CID
13400635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13400635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3920621  LogD (pH = 7.4) 1.4232168 
Log P 1.4236292  Molar Refractivity 33.2929 cm3
Polarizability 13.7893095 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.414 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle