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1196156-95-2 molecular structure
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5-chloro-2-ethynylpyrimidine

ChemBase ID: 289505
Molecular Formular: C6H3ClN2
Molecular Mass: 138.55442
Monoisotopic Mass: 137.99847579
SMILES and InChIs

SMILES:
C#Cc1ncc(Cl)cn1
Canonical SMILES:
C#Cc1ncc(cn1)Cl
InChI:
InChI=1S/C6H3ClN2/c1-2-6-8-3-5(7)4-9-6/h1,3-4H
InChIKey:
LTPMEHQKKDZOOH-UHFFFAOYSA-N

Cite this record

CBID:289505 http://www.chembase.cn/molecule-289505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-ethynylpyrimidine
IUPAC Traditional name
5-chloro-2-ethynylpyrimidine
Synonyms
5-Chloro-2-ethynylpyrimidine
CAS Number
1196156-95-2
MDL Number
MFCD13189795
PubChem SID
180675036
PubChem CID
71607290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71607290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4786011  LogD (pH = 7.4) 1.4786017 
Log P 1.4786017  Molar Refractivity 32.3603 cm3
Polarizability 13.047108 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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