| Pubchem Sid | 488197516 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488197516 |
| Canonical Smiles | COC(=O)C(CC1=CNC2=CC=CC=C21)N.Cl |
| IUPAC Name | methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride |
| InChIKey | XNFNGGQRDXFYMM-HNCPQSOCSA-N |
| INCHI | 1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m1./s1 |
| Isomeric SMILES | COC(=O)[C@@H](CC1=CNC2=CC=CC=C21)N.Cl |
| WGK Germany | 3 |
| Molecular Weight | 254.71 |
| Beilstein | 22(3/4)6771 |
| Reaxy-Rn | 4035732 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4035732&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid esters |
| Alternative Parents | 3-alkylindoles Aralkylamines Fatty acid esters Substituted pyrroles Benzenoids Quaternary ammonium salts Methyl esters Heteroaromatic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic chloride salts Organic oxides Organic zwitterions |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-amino acid ester - 3-alkylindole - Indole - Indole or derivatives - Fatty acid ester - Aralkylamine - Fatty acyl - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Methyl ester - Quaternary ammonium salt - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic chloride salt - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Carbonyl group - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 C2202313 | Certificate of Analysis | Dec 12, 2025 | T100464 |
| C2202316 | Certificate of Analysis | Dec 12, 2025 | T100464 |
| C2202352 | Certificate of Analysis | Dec 12, 2025 | T100464 |
| F1314008 | Certificate of Analysis | Jan 08, 2025 | T100464 |
| L1214044 | Certificate of Analysis | Oct 21, 2024 | T100464 |
| L2405592 | Certificate of Analysis | Jun 11, 2024 | T100464 |
| L2410053 | Certificate of Analysis | Jun 11, 2024 | T100464 |
| L2410054 | Certificate of Analysis | Jun 11, 2024 | T100464 |
| I2515056 | Certificate of Analysis | Jun 11, 2024 | T100464 |
| I2515057 | Certificate of Analysis | Jun 11, 2024 | T100464 |
| C2202315 | Certificate of Analysis | Jan 21, 2022 | T100464 |
| C2202345 | Certificate of Analysis | Jan 21, 2022 | T100464 |
| Solubility | Soluble in water (150 mg/ml), dimethyl sulfoxide and methanol (50 mg/ml) |
|---|---|
| Specific Rotation[α] | -19 ° (C=5, MeOH) |
| Melt Point(°C) | 213-216°C |
| Molecular Weight | 254.710 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 254.082 Da |
| Monoisotopic Mass | 254.082 Da |
| Topological Polar Surface Area | 68.100 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 257.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
| 1. Liu Hongtao, Miao Xinyue, Wang Kelin, Gao Jieyu, Geng Hailong, Deng Xiong. (2022) Synchronous defect passivation strategy via Lewis base for efficient and stable perovskite solar cells. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 33 (34): (26040-26049). [PMID:] [10.1007/s10854-022-09293-4] |
