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1256824-26-6 molecular structure
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6-ethynylpyridine-2-carboxylic acid

ChemBase ID: 292807
Molecular Formular: C8H5NO2
Molecular Mass: 147.1308
Monoisotopic Mass: 147.03202841
SMILES and InChIs

SMILES:
O=C(O)c1nc(C#C)ccc1
Canonical SMILES:
C#Cc1cccc(n1)C(=O)O
InChI:
InChI=1S/C8H5NO2/c1-2-6-4-3-5-7(9-6)8(10)11/h1,3-5H,(H,10,11)
InChIKey:
UANOXJFTBHFTNO-UHFFFAOYSA-N

Cite this record

CBID:292807 http://www.chembase.cn/molecule-292807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethynylpyridine-2-carboxylic acid
IUPAC Traditional name
6-ethynylpyridine-2-carboxylic acid
Synonyms
6-Ethynylpicolinic acid
CAS Number
1256824-26-6
PubChem SID
180678338
PubChem CID
17774406

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241675 Please log in.
Data Source Data ID
PubChem 17774406 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.810985  H Acceptors
H Donor LogD (pH = 5.5) -0.5568211 
LogD (pH = 7.4) -2.0010397  Log P 1.3356923 
Molar Refractivity 35.5856 cm3 Polarizability 14.368053 Å3
Polar Surface Area 50.19 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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