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1196146-85-6 molecular structure
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2-ethynyl-5-methylpyrimidine

ChemBase ID: 814018
Molecular Formular: C7H6N2
Molecular Mass: 118.13594
Monoisotopic Mass: 118.0530982
SMILES and InChIs

SMILES:
c1(cnc(nc1)C#C)C
Canonical SMILES:
C#Cc1ncc(cn1)C
InChI:
InChI=1S/C7H6N2/c1-3-7-8-4-6(2)5-9-7/h1,4-5H,2H3
InChIKey:
ZDVLJTIAKJAHJF-UHFFFAOYSA-N

Cite this record

CBID:814018 http://www.chembase.cn/molecule-814018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynyl-5-methylpyrimidine
IUPAC Traditional name
2-ethynyl-5-methylpyrimidine
Synonyms
2-ethynyl-5-methylpyrimidine
CAS Number
1196146-85-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36144 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36144 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) 1.4142153  LogD (pH = 7.4) 1.4142205 
Log P 1.4142205  Molar Refractivity 32.5967 cm3
Polarizability 12.884127 Å3 Polar Surface Area 25.78 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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