Grundinformationen
- Standard-SMILES
CC(C)(N)C(=O)O- InChIKey
FUOOLUPWFVMBKG-UHFFFAOYSA-N- Summenformel
- C4H9NO2
- Durchschnittliche Molmasse
- 103,12 g/mol
- Monoisotopische Masse
- 103,06332853
Überblick
2-aminoisobutyric acid is a rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. It is functionally related to an isobutyric acid and a propionic acid. It is a tautomer of a 2-aminoisobutanoic acid zwitterion.
Namen und Bezeichner
- Bevorzugter Name
- Aminoisobutyric acid
- IUPAC
- 2-amino-2-methylpropanoic acid
- Lokaler Name
- 2-Amino-2-methylpropionsure
- Englischer Name
- 2-Aminoisobutyric Acid
- Summenformel
- C4H9NO2
- Molmasse
- 103.12
Namen und Synonyme
2-Aminoisobutyric acid62-57-72-Amino-2-methylpropanoic acidALPHA-AMINOISOBUTYRIC ACIDAlanine, 2-methyl-alpha-Methylalaninealpha-Aminoisobutanoic acidalpha,alpha-DimethylglycineAminoisobutyric acid1E7ZW41IQUCB 1637CHEBI:27971
Weitere Namen anzeigen
AIBAib-OHL-Aib-OHN-ME-ALA-OHN-ME-ALANINE
NSC-16590RefChem:465156200-544-02-MethylalanineH-Aib-OH2-Amino-2-methylpropionic acidNSC 16590a-Aminoisobutyric acid
Datenbank-Bezeichner
- CAS
62-57-7- PubChem CID
- 6119
- DTXSID
DTXSID0058772- ChEMBL
CHEMBL1230906- ChEBI
CHEBI:27971- UNII
- 1E7ZW41IQU
- EC Number
- 200-544-0
- Nikkaji
- J38.908K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -2,8
- Polarare Oberfläche (TPSA)
- 63,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 87,7
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Amino Carboxylic Acids
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Amino fatty acids [FA0110]
Solubility181 mg/mL at 25 °C
Melting Point335 °C
Physical Description
Solid; [Merck Index] White solid; [Sigma-Aldrich MSDS]
Solid
Collision Cross Section
123.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
129 Ų [M-H]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 300 °C · ≥300 °C
- Siedepunkt
- 193.35 °C · 193.35°C (rough estimate)
- Dichte
- 1.1602 · 1.1602 (rough estimate)
- Brechungsindex
- 1.4183 · 1.4183 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- Very easily soluble in water, poorly soluble in alcohol, insoluble in oils.
- pka
- 2.36 · 2.36(at 25℃)
- Aggregatzustand
- Crystalline Powder
- Farbe
- White
- Geruch (Odor)
- Practically odorless in the dry state
- Wasserlöslichkeit
- SOLUBLE
- Merck
- 14 · 14,445
- BRN
- 506496 · 506496
- Major Application
- 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
- -0.163 · -0.163 (est)
- CAS Datenbank
- 62 · 62-57-7(CAS DataBase Reference)
- NIST chemische Informationen
- «alpha»-Aminoisobutanoic acid(62-57-7)
- EPA chemische Informationen
- 2 · Alanine, 2-methyl- (62-57-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 6.3% (4 of 63) of reports.
Warning
H319 (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.
Gefahrenhinweise
Regulatory Information
Chemical: Alanine, 2-methyl-
Status: Active Update: 21-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30036
Alanine, 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.
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryIntraperitoneal LD50 (mouse) = 750 mg/kg; [RTECS] May cause irritation; [Sigma-Aldrich MSDS] See (1)-3-Amino-2-methylpropionic acid.
Hazard Classes and CategoriesEye Irrit. 2A (93.7%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29224995
- RTECS-Nr.
- AY7000000
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsProstate
Cellular LocationsCytoplasm
Verwendung und Herstellung
General Manufacturing InformationAlanine, 2-methyl-: ACTIVE
Anwendungen
Verwenden2-Aminoisobutyric Acid inotransferases which can be used as a diagnostic tool to predict type II diabetes.
Darstellung
synthetischeα-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).
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Ergänzende Hinweise
DefinitionChEBI: A rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays.
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