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7340-22-9 molecular structure
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3-(pyridin-2-yl)prop-2-enoic acid

ChemBase ID: 91099
Molecular Formular: C8H7NO2
Molecular Mass: 149.14668
Monoisotopic Mass: 149.04767847
SMILES and InChIs

SMILES:
OC(=O)/C=C/c1ccccn1
Canonical SMILES:
OC(=O)/C=C/c1ccccn1
InChI:
InChI=1S/C8H7NO2/c10-8(11)5-4-7-3-1-2-6-9-7/h1-6H,(H,10,11)
InChIKey:
LKDFTXDJKHGCAC-UHFFFAOYSA-N

Cite this record

CBID:91099 http://www.chembase.cn/molecule-91099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(pyridin-2-yl)prop-2-enoic acid
(2E)-3-(pyridin-2-yl)prop-2-enoic acid
IUPAC Traditional name
3-(pyridin-2-yl)prop-2-enoic acid
(2E)-3-(pyridin-2-yl)prop-2-enoic acid
Synonyms
3-(Pyridin-2-yl)prop-2-enoic acid
3-(Pyridin-2-yl)acrylic acid 97%
(2E)-3-(pyridin-2-yl)prop-2-enoic acid
3-(Pyridin-2-yl)acrylic acid
CAS Number
7340-22-9
MDL Number
MFCD00179422
PubChem SID
162077803
PubChem CID
5356626

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6285508  H Acceptors
H Donor LogD (pH = 5.5) -0.3596661 
LogD (pH = 7.4) -1.9686345  Log P 0.23971836 
Molar Refractivity 40.4559 cm3 Polarizability 15.305111 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201 - 203°C expand Show data source
201-203°C expand Show data source
Hydrophobicity(logP)
0.742 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR6591 external link
Predominantly trans

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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