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2-Amino-2-methylpropionsure
AIB · H-AIB-OH · 2-Amino-2-methylpropanoic acid · Aib-OH · L-Aib-OH · 2-METHYLALANINE · NSC 16590 · ALPHA-AMINOISOBUTYRIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 62-57-7 |
|---|---|
| Summenformel | C4H9NO2 |
| Durchschnittliche Molmasse | 103,12 g/mol |
| Monoisotopische Masse | 103,06332853 g/mol |
| SMILES | CC(C)(N)C(=O)O |
| InChIKey | FUOOLUPWFVMBKG-UHFFFAOYSA-N |
| PubChem CID | 6119 |
| ChEMBL | CHEMBL1230906 |
| ChEBI | CHEBI:27971 |
| EC No. | 200-544-0 |
| DTXSID | DTXSID0058772 |
| Lokaler Name | 2-Amino-2-methylpropionsure |
Chemische & physikalische Eigenschaften
| XLogP | -2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 87,7 |
| Stoffklassen | Nitrogen Compounds -> Amino Carboxylic Acids |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Amino fatty acids [FA0110] |
| Löslichkeit | 181 mg/mL at 25 °CVery easily soluble in water, poorly soluble in alcohol, insoluble in oils. |
| Schmelzpunkt | 335 °C≥300 °C |
| Physical Description | Solid[Merck Index] White solid[Sigma-Aldrich MSDS] |
| Collision Cross Section | 123.8 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]129 Ų [M-H]- |
| Siedepunkt | 193.35°C (rough estimate) |
| Dichte | 1.1602 (rough estimate) |
| Brechungsindex | 1.4183 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| pKa (Säurekonstante) | 2.36(at 25℃) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White |
| Geruch | Practically odorless in the dry state |
| Merck | 14,445 |
| BRN | 506496 |
| Hauptanwendungen | peptide synthesis |
| InChI | 1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) |
| InChIKey | FUOOLUPWFVMBKG-UHFFFAOYSA-N |
| SMILES | CC(C)(N)C(O)=O |
| LogP (Verteilungskoeffizient) | -0.163 (est) |
| CAS Datenbank | 62-57-7(CAS DataBase Reference) |
| NIST chemische Informationen | «alpha»-Aminoisobutanoic acid(62-57-7) |
| EPA chemische Informationen | Alanine, 2-methyl- (62-57-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 6.3% (4 of 63) of reports.WarningH319 (93.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 63 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Alanine, 2-methyl-Status: Active Update: 21-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30036Alanine, 2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) = 750 mg/kg[RTECS] May cause irritation[Sigma-Aldrich MSDS] See (1)-3-Amino-2-methylpropionic acid. |
| Hazard Classes and Categories | Eye Irrit. 2A (93.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29224995 |
| RTECS-Nr. | AY7000000 |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANTEye Irrit. 2 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Aminoisobutyric Acid inotransferases which can be used as a diagnostic tool to predict type II diabetes.
Herstellung & Synthese
synthetische
α-Aminoisobutyric Acid is prepared from Acetone (Blatt: Org. Synth. CoIl. vol. H, page 29, 1943) or by the Bucherer method (Org. Synth. vol. XX, 1940, page 42).