3-(2-Quinolinyl)-2-propenoic acid
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Basic information
- CAS
6287-63-4- Standard SMILES
O=C(O)/C=C/c1ccc2ccccc2n1- InChIKey
QHJIDQGIAPCVMU-BQYQJAHWSA-N- Molecular formula
- C12H9NO2
- Average molar mass
- 199.2 g/mol
- Monoisotopic mass
- 199.06332853
Names & identifiers
- Preferred name
- 3-(2-Quinolinyl)-2-propenoic acid
- IUPAC
- (E)-3-quinolin-2-ylprop-2-enoic acid
- English name
- 3-Quinolin-2-yl-acrylic acid
- Molecular formula
- C12H9NO2
- Molecular weight
- 199.21
Names & synonyms
81124-50-73-(2-Quinolinyl)-2-propenoic acidRefChem:491323664-218-3(E)-3-(QUINOLIN-2-YL)ACRYLIC ACID3-(2-Quinolinyl)acrylic acid3-Quinolin-2-yl-acrylic acid(2E)-3-quinolin-2-ylacrylic acid(E)-3-Quinolin-2-yl-acrylic acid(E)-3-quinolin-2-ylprop-2-enoic acid(2E)-3-(quinolin-2-yl)prop-2-enoic acid6287-63-4
Show more names
3-(2-quinolyl)acrylic acid(E)-3-(2-quinolyl)acrylic acid3-quinolin-2-ylprop-2-enoic acid(2E)-3-(2-Quinolinyl)acrylic acid
MFCD00182035(e)-3-(2-quinolyl)prop-2-enoic acid(E)-3-(2-Quinolinyl)-2-propenoic acid2-propenoic acid, 3-(2-quinolinyl)-, (2E)-3-(2-quinolyl)prop-2-enoic acid(2E)-3-(2-quinolyl)prop-2-enoic acid2-Quinolineacrylic acidEC-000.1642
Database identifiers
- CAS
6287-63-4、81124-50-7- PubChem CID
- 712919
- DTXSID
DTXSID501381086- ChEMBL
CHEMBL1323525- EC Number
- 664-218-3
- Nikkaji
- J1.798.393H
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Boiling point
- 394.8 · 394.8±17.0 °C(Predicted)
- Density
- 1.307 · 1.307±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 1.95 · 1.95±0.10(Predicted)
- Appearance
- Yellow to brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- HS Code
- 2933499090 · 2933499090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- hs_code
- 2933499090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses(2E)-3-Quinolin-2-ylacrylic Acid is used in preparation of Piperlongumine derivatives as anticancer agents.
Related reactions
8 records
Compound notes
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