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1593-24-4 molecular structure
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(2E)-3-(quinoxalin-2-yl)prop-2-enoic acid

ChemBase ID: 232354
Molecular Formular: C11H8N2O2
Molecular Mass: 200.19342
Monoisotopic Mass: 200.05857751
SMILES and InChIs

SMILES:
n1c2c(ncc1/C=C/C(=O)O)cccc2
Canonical SMILES:
OC(=O)/C=C/c1cnc2c(n1)cccc2
InChI:
InChI=1S/C11H8N2O2/c14-11(15)6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-7H,(H,14,15)/b6-5+
InChIKey:
QJNZVVWLYVQBPQ-AATRIKPKSA-N

Cite this record

CBID:232354 http://www.chembase.cn/molecule-232354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(quinoxalin-2-yl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(quinoxalin-2-yl)prop-2-enoic acid
Synonyms
3-Quinoxalin-2-yl-acrylic acid
CAS Number
1593-24-4
MDL Number
MFCD03002884
PubChem SID
164288264
PubChem CID
1549954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06596 external link Add to cart Please log in.
Data Source Data ID
PubChem 1549954 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9807954  H Acceptors
H Donor LogD (pH = 5.5) 0.1620917 
LogD (pH = 7.4) -1.4775546  Log P 1.6955799 
Molar Refractivity 54.0052 cm3 Polarizability 21.920912 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
233 - 235°C expand Show data source
Hydrophobicity(logP)
1.379 expand Show data source
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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