| CAS Number | 819066-35-8 |
| Catalog Number | AG00GFEQ(AGN-PC-03OGIX) |
| Chemical Name | 3-(Isoquinolin-4-yl)propanoic acid |
| IUPAC Name | 3-isoquinolin-4-ylpropanoic acid |
| InChI | InChI=1S/C12H11NO2/c14-12(15)6-5-10-8-13-7-9-3-1-2-4-11(9)10/h1-4,7-8H,5-6H2,(H,14,15) |
| InChI Key | GBMVAUNCJGWEQJ-UHFFFAOYSA-N |
| MDL Number | MFCD11040752 |
| Molecular Formula | C12H11NO2 |
| Molecular Weight | 201.2212 |
| SMILES | O=C(O)CCC1=CN=CC2=C1C=CC=C2 |
| Synonyms | 3-(isoquinolin-4-yl)propanoic acid,
819066-35-8,
4-Isoquinolinepropanoic acid,
SCHEMBL2849208,
3-(4-Isoquinolyl)propionic acid,
GBMVAUNCJGWEQJ-UHFFFAOYSA-N,
3-isoquinolin-4-yl-propionic acid,
ZINC35569644,
AKOS015151576,
Z2096659384,
3- propanoicacid,
3-isoquinolin-4-ylpropanoic acid,
|
| Complexity | 230 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.078979g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 201.22g/mol |
| Monoisotopic Mass | 201.078979g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 50.2Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number