| CAS Number | 1165876-20-9 |
| Catalog Number | AG000CTA(AGN-PC-0WCTWX) |
| Chemical Name | 2H-Isoindole-2-carboxylic acid, 4-cyano-1,3-dihydro-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 4-cyano-1,3-dihydroisoindole-2-carboxylate |
| InChI | InChI=1S/C14H16N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16/h4-6H,8-9H2,1-3H3 |
| InChI Key | UBZSASIIBDEUJP-UHFFFAOYSA-N |
| MDL Number | MFCD29035118 |
| Molecular Formula | C14H16N2O2 |
| Molecular Weight | 244.2890 |
| SMILES | C(#N)C1=C2CN(CC2=CC=C1)C(=O)OC(C)(C)C |
| Synonyms | tert-butyl 4-cyanoisoindoline-2-carboxylate,
1165876-20-9,
SCHEMBL3055188,
UBZSASIIBDEUJP-UHFFFAOYSA-N,
MFCD29035118,
ZINC147738950,
AS-37196,
tert-butyl 4-cyano-1,3-dihydroisoindole-2-carboxylate,
1,1-Dimethylethyl 4-cyano-1,3-dihydro-2H-isoindole-2-carboxylate,
2H-Isoindole-2-carboxylic acid, 4-cyano-1,3-dihydro-, 1,1-dimethylethyl ester,
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| Complexity | 377 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.294g/mol |
| Monoisotopic Mass | 244.121g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 53.3A^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