| CAS Number | 1094284-48-6 |
| Catalog Number | AG01BCI5 |
| Chemical Name | 1-(Prop-2-enoyl)-1,2,3,4-tetrahydroquinoline-6-carboxylic acid |
| IUPAC Name | 1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxylic acid |
| InChI | InChI=1S/C13H13NO3/c1-2-12(15)14-7-3-4-9-8-10(13(16)17)5-6-11(9)14/h2,5-6,8H,1,3-4,7H2,(H,16,17) |
| InChI Key | NKAGETFKNHKSIX-UHFFFAOYSA-N |
| MDL Number | MFCD11180951 |
| Molecular Formula | C13H13NO3 |
| Molecular Weight | 231.2472 |
| SMILES | OC(C1=CC2=C(N(C(C=C)=O)CCC2)C=C1)=O |
| Synonyms | 1-(prop-2-enoyl)-1,2,3,4-tetrahydroquinoline-6-carboxylic acid,
1094284-48-6,
ZINC36895613,
AKOS009309744,
BC4179232,
EN300-218173,
Z381405528,
|
| Complexity | 340 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.089543g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.25g/mol |
| Monoisotopic Mass | 231.089543g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 57.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number