| CAS Number | 69582-93-0 |
| Catalog Number | AG00FFX7(AGN-PC-0JKS7Q) |
| Chemical Name | 1-Isoquinolineacetic acid methyl ester |
| IUPAC Name | methyl 2-isoquinolin-1-ylacetate |
| InChI | InChI=1S/C12H11NO2/c1-15-12(14)8-11-10-5-3-2-4-9(10)6-7-13-11/h2-7H,8H2,1H3 |
| InChI Key | OGVLKYKVZIKHLK-UHFFFAOYSA-N |
| MDL Number | MFCD13194757 |
| Molecular Formula | C12H11NO2 |
| Molecular Weight | 201.2212 |
| SMILES | C1(=NC=CC2=CC=CC=C12)CC(=O)OC |
| Synonyms | METHYL 2-(ISOQUINOLIN-1-YL)ACETATE,
69582-93-0,
1-Isoquinolineacetic acid methyl ester,
1-Isoquinolineacetic acid, methyl ester,
Methyl 2-isoquinolin-1-ylacetate,
methoxycarbonylmethylisoquinoline,
AC1L267M,
SCHEMBL19586249,
DTXSID30275441,
1-Isoquinolineacetic acid,methylester,
ZINC13233276,
1-Isoquinolineacetic acid,methyl ester,
AKOS015851523,
DB-000602,
FT-0747778,
582I930,
CID41645,
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| Complexity | 230 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 201.225g/mol |
| Monoisotopic Mass | 201.079g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 39.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number