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103029-74-9 molecular structure
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2-cyano-3-(pyridin-3-yl)prop-2-enoic acid

ChemBase ID: 40925
Molecular Formular: C9H6N2O2
Molecular Mass: 174.15614
Monoisotopic Mass: 174.04292744
SMILES and InChIs

SMILES:
c1cncc(c1)/C=C(/C(=O)O)\C#N
Canonical SMILES:
N#C/C(=C\c1cccnc1)/C(=O)O
InChI:
InChI=1S/C9H6N2O2/c10-5-8(9(12)13)4-7-2-1-3-11-6-7/h1-4,6H,(H,12,13)/b8-4+
InChIKey:
SJDCYAGLGBTHKD-XBXARRHUSA-N

Cite this record

CBID:40925 http://www.chembase.cn/molecule-40925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyano-3-(pyridin-3-yl)prop-2-enoic acid
(2E)-2-cyano-3-(pyridin-3-yl)prop-2-enoic acid
IUPAC Traditional name
2-cyano-3-(pyridin-3-yl)prop-2-enoic acid
(2E)-2-cyano-3-(pyridin-3-yl)prop-2-enoic acid
Synonyms
2-Cyano-3-(pyridin-3-yl)acrylic acid
2-Cyano-3-(3-pyridinyl)acrylic acid
CAS Number
103029-74-9
MDL Number
MFCD02668152
PubChem SID
162045688
PubChem CID
5706817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5706817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9022428  H Acceptors
H Donor LogD (pH = 5.5) -1.2527518 
LogD (pH = 7.4) -2.6194797  Log P -0.4602809 
Molar Refractivity 45.9566 cm3 Polarizability 17.010082 Å3
Polar Surface Area 73.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
195 °C expand Show data source
195°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
>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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