HuagongsheHuagongshe Chemistry Print Report · For research reference only
N-Acetyltryptophan
DL-N-Acetyltryptophan · AC-DL-TRP-OH · acetyltryptophan · AC-DL-Trp · AURORA 2470 · N-Ac-DL-Trp-OH · N-ACETYL-DL-TRP · AKOS BBS-00007672
Identifiers & Physical Properties
| CAS No. | 1218-34-4 |
|---|---|
| Molecular formula | C13H14N2O3 |
| Average molar mass | 246.26 g/mol |
| Monoisotopic mass | 246.10044231 g/mol |
| SMILES | CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O |
| InChIKey | DZTHIGRZJZPRDV-UHFFFAOYSA-N |
| PubChem CID | 2002 |
| ChEMBL | CHEMBL1905494 |
| ChEBI | CHEBI:70976 |
| EC No. | 201-739-3 |
| DTXSID | DTXSID40861672 |
Chemical & Physical Properties
| XLogP | 1.1 |
|---|---|
| Topological polar surface area | 82.2 |
| Hydrogen bond donors | 3 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 4 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 332 |
| Physical Description | Beige powder[Sigma-Aldrich MSDS] |
| Collision Cross Section | 157.36 Ų [M+K]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]151.44 Ų [M+H]+ [CCS Type: TW155.4 Ų [M+Na]+ [CCS Type: TW146.86 Ų [M+H-H2O]+ [CCS Type: TW153.8 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]158.3 Ų [M-H]- [CCS Type: DT158.5 Ų [M+Na]+ [CCS Type: DT153.4 Ų [M+H]+158.6 Ų [M-H]-158.1 Ų [M+Na]+ |
| Melting point | 204-206 °C (dec.) (lit.) |
| Boiling point | 389.26°C (rough estimate) |
| alpha | -0.5~+0.5°(20℃/D)(c=2,C2H5OH) |
| Density | 1.1855 (rough estimate) |
| Vapor pressure | <0.00005 mPa ( 20 °C) |
| Refractive index | 1.6450 (estimate) |
| Storage conditions | 2-8°C |
| Solubility | Slightly soluble in water, very soluble in ethanol (96 per cent). It dissolves in dilute solutions of alkali hydroxides.INSOLUBLE IN COLD WATER |
| pKa (acidity coefficient) | 3.65±0.10(Predicted) |
| Physical state | Powder |
| Color | White to light yellow |
| pH | 3.25 (20°C, 0.5g/L in H2O) |
| Biological source | synthetic |
| BRN | 89478 |
| Stability | Stable. Incompatible with strong oxidizing agents. |
| Major applications | liquid formulationparenteralspharma/biopharma processes |
| InChI | 1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) |
| InChIKey | DZTHIGRZJZPRDV-UHFFFAOYSA-N |
| SMILES | CC(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O |
| LogP (partition coefficient) | -0.408 (est) |
| CAS DataBase Reference | 87-32-1(CAS DataBase Reference) |
| FDA UNII | 4460NBV53F |
| NIST Chemistry Reference | Acetyl-dl-tryptophan(87-32-1) |
| EPA Substance Registry System | Tryptophan, N-acetyl- (87-32-1) |
| UNSPSC Code | 12352209 |
| NACRES | NA.26 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 |
| Safety statements (S) | 24/25 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Keep Cold |
| TSCA inventory status | TSCA listed |
| Customs code | 29339990 |
| Storage class | 11 - Combustible Solids |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 97.6% (41 of 42) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 41 of 42 companies (only 2.4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 41 of 42 reports by companies.There is 1 notification provided by 1 of 42 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Status: Active Update: 19-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24518Tryptophan, N-acetyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | May cause irritation[Sigma-Aldrich MSDS] See Tryptophan. |
| Hazard Classes and Categories | Not Classified |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29339990 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| hazard_note | Keep Cold |
| Safety statements (S) | 24/25 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H315-H319-H335 |
| REACH registrations | Active |
| GHS precautionary statements | P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 |
Applications & Uses
Uses
N-Acetyl-DL-tryptophan is produced via chemical synthesis using the standard amino acid, tryptophan. It can be used in downstream applications of biopharmaceutical production as a transfer agent or stabilizer.