| CAS Number | 2031269-14-2 |
| Catalog Number | AG01B71U |
| Chemical Name | tert-butyl 5-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate |
| IUPAC Name | tert-butyl 5-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate |
| InChI | InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-8-7-13-11(9-16)5-4-6-12(13)10-17/h4-6H,7-10H2,1-3H3 |
| InChI Key | VNEQMMUNYGMQAU-UHFFFAOYSA-N |
| MDL Number | MFCD30345045 |
| Molecular Formula | C15H20BrNO2 |
| Molecular Weight | 326.2288 |
| SMILES | CC(OC(N1CC2=C(C(=CC=C2)CBr)CC1)=O)(C)C |
| Synonyms | 2031269-14-2,
tert-butyl 5-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate,
ZINC521399517,
tert-Butyl 5-(bromomethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate,
tert-butyl 5-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate,
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| Complexity | 327 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 325.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 326.234g/mol |
| Monoisotopic Mass | 325.068g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 29.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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