HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 6931633Generated: October 23, 2026
tert-butyl (2S)-2-amino-3-phenylpropanoate
tert-butyl L-Phenylalaninate · L-Phe-Otbu · L-Phe-OBut · L-Phenylalanine tert-butyl · QOISWWBTZMFUEL-NSHDSACASA-N · L-PHENYLALANINE-T-BUTYL ESTER · Phenylalanine tert-butyl ester · (S)-3-PHENYLALANINE T-BUTYL ESTER
https://huagongshe.com/en/chemical/6931633
Identifiers & Physical Properties
| CAS No. | 16874-17-2 |
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| Molecular formula | C13H19NO2 |
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| Average molar mass | 221.29 g/mol |
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| Monoisotopic mass | 221.14157885 g/mol |
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| SMILES | CC(C)(C)OC(=O)[C@@H](N)Cc1ccccc1 |
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| InChIKey | QOISWWBTZMFUEL-NSHDSACASA-N |
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| PubChem CID | 6931633 |
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| ChEMBL | CHEMBL1229071 |
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| EC No. | 822-393-5 |
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| DTXSID | DTXSID10426131 |
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Chemical & Physical Properties
| XLogP | 2.1 |
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| Topological polar surface area | 52.3 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 3 |
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| Rotatable bonds | 5 |
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| Heavy atoms | 16 |
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| Formal charge | 0 |
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| Complexity | 227 |
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| Boiling point | 140 °C(Press: 3 Torr) |
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| Density | 1.042±0.06 g/cm3(Predicted) |
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| Storage conditions | under inert gas (nitrogen or Argon) at 2–8 °C |
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| Physical state | solid |
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| pKa (acidity coefficient) | 7.09±0.33(Predicted) |
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| Appearance | Colorless to light yellow Liquid |
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| optical activity | 17.2050° (c=1.0 g/100ml, CHCL3) |
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| InChI | 1S/C13H19NO2/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/t11-/m0/s1 |
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| InChIKey | QOISWWBTZMFUEL-NSHDSACASA-N |
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| UNSPSC Code | 12352005 |
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| GHS pictogram | GHS07 |
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| Signal word | Warning |
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| GHS hazard statements | H319 |
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| GHS precautionary statements | P264-P280-P305+P351+P338-P337+P313 |
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| Water hazard class (WGK) | WGK 3 |
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| Storage class | 11 - Combustible Solids |
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| Hazard class | Eye Irrit. 2 |
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Safety & Regulations
| GHS classification | WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (50%) |
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| Water hazard class (WGK) | WGK 3 |
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| Signal word | Warning |
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| GHS pictogram | GHS07 |
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| Storage class | 11 - Combustible Solids |
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| GHS hazard statements | H319 |
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| Hazard class | Eye Irrit. 2 |
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| GHS precautionary statements | P264-P280-P305+P351+P338-P337+P313 |
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