HuagongsheHuagongshe Chemistry Print Report · For research reference only
(3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
BOC-D-TIC · BOC-(3R)-1 · (R)-N-BOC-1 · Boc-D-Tic-OH · Boc-D-Tic-Ooh · RARECHEM BK PT 0080 · BOC-D-TIC-OH USP/EP/BP · N-t-Butyloxycarbonyl-D-1
![(3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid molecular structure](/img/chemical/688607.png)
Identifiers & Physical Properties
| CAS No. | 115962-35-1 |
|---|---|
| Molecular formula | C15H19NO4 |
| Average molar mass | 277.31 g/mol |
| Monoisotopic mass | 277.13140809 g/mol |
| SMILES | CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O |
| InChIKey | HFPVZPNLMJDJFB-GFCCVEGCSA-N |
| PubChem CID | 688607 |
| EC No. | 625-175-6 |
| DTXSID | DTXSID60350917 |
Chemical & Physical Properties
| XLogP | 2.3 |
|---|---|
| Topological polar surface area | 66.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 3 |
| Heavy atoms | 20 |
| Formal charge | 0 |
| Complexity | 388 |
| Melting point | 122-123℃ |
| Boiling point | 420.18°C (rough estimate) |
| Density | 1.1311 (rough estimate) |
| Refractive index | 1.5080 (estimate) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 3.88±0.20(Predicted) |
| Appearance | White to off-white Solid |
| CAS DataBase Reference | 115962-35-1(CAS DataBase Reference) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338-P280a-P304+P340-P405-P501a |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANT |
| Customs code | 29334900 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Water hazard class (WGK) | 3 |
| Customs code | 29334900 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26 |
| Hazard class | IRRITANT |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338-P280a-P304+P340-P405-P501a |
Applications & Uses
Uses
BOC-D-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid can be used as an organic synthesis intermediate. It can be obtained by protecting (3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride with Boc, or by reacting L-Phe with aqueous formaldehyde solution and tert-butoxyanhydride.