allo-L-Isoleucin

H-ALLO-ILE-OH · L-allo-Ile-OH · allo-l-isoleucine · (2S,3R)-2-AMINO-3-METHYLPENTANOIC ACID · NSC 206282 · Brn 1721791 · H-allo-lle-OH · H-L-ALLO-ILE-OH

https://huagongshe.com/de/chemical/791

Identifikatoren & physikalische Daten

CAS No.	1509-34-8
Summenformel	C6H13NO2
Durchschnittliche Molmasse	131,17 g/mol
Monoisotopische Masse	131,09462866 g/mol
SMILES	CCC(C)C(N)C(=O)O
InChIKey	AGPKZVBTJJNPAG-UHFFFAOYSA-N
PubChem CID	791
ChEBI	CHEBI:38264
EC No.	221-464-2
DTXSID	DTXSID80901480
Lokaler Name	allo-L-Isoleucin

Chemische & physikalische Eigenschaften

XLogP	-1,7
Polarare Oberfläche (TPSA)	63,3
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	3
Schwere Atome	9
Formalladung	0
Komplexität	103
Stoffklassen	Biological Agents -> Amino Acids and Derivatives
Arzneimittel	Pharmaceuticals
LogP (Verteilungskoeffizient)	-1.70
Lebensmittelzusatzstoffe	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Löslichkeit	21.4 mg/mL at 25 °CSoluble in waterInsoluble in etherInsoluble (in ethanol)Methanol (Slightly, Heated), Water (Slightly, Sonicated)28.18g/L(20 ºC)
Siedepunkt	225.00 to 226.00 °C. @ 760.00 mm Hg225.8±23.0 °C(Predicted)
Schmelzpunkt	275 °C~285 °C
Physical Description	Glistening solid[Merck Index] White powder[Sigma-Aldrich MSDS]White crystalline powderodourless
Dichte	1.2930 (estimate)
Brechungsindex	1.4630 (estimate)
Lagerbedingungen	Store at RT.
Aggregatzustand	Powder
pKa (Säurekonstante)	2.57±0.24(Predicted)
Farbe	White
BRN	1721791
InChI	1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
InChIKey	AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES	CC[C@@H](C)[C@H](N)C(O)=O
CAS Datenbank	1509-34-8(CAS DataBase Reference)

Sicherheit & Vorschriften

Regulatorische Informationen	Chemical: DL-Isoleucine
Weitere Sicherheitsinformationen	IMAP assessments - DL-Isoleucine: Environment tier I assessment
Gefahrenübersicht	Safe when used as a flavoring agent in food[JECFA] May cause irritation[Sigma-Aldrich MSDS]
Expositionspfade	Absorbed from the small intestine by a sodium-dependent active-transport process
Toxizitätsübersicht	(Applies to Valine, Leucine and Isoleucine) <br/>This group of essential amino acids are identified as the branched-chain amino acids, BCAAs. Because this arrangement of carbon atoms cannot be made by humans, these amino acids are an essential element in the diet. The catabolism of all three compounds initiates in muscle and yields NADH and FADH2 which can be utilized for ATP generation. The catabolism of all three of these amino acids uses the same enzymes in the first two steps. The first step in each case is a transamination using a single BCAA aminotransferase, with a-ketoglutarate as amine acceptor. As a result, three different a-keto acids are produced and are oxidized using a common branched-chain a-keto acid dehydrogenase, yielding the three different CoA derivatives. Subsequently the metabolic pathways diverge, producing many intermediates. <br/>The principal product from valine is propionylCoA, the glucogenic precursor of succinyl-CoA. Isoleucine catabolism terminates with production of acetylCoA and propionylCoAthus isoleucine is both glucogenic and ketogenic. Leucine gives rise to acetylCoA and acetoacetylCoA, and is thus classified as strictly ketogenic. <br/>There are a number of genetic diseases associated with faulty catabolism of the BCAAs. The most common defect is in the branched-chain a-keto acid dehydrogenase. Since there is only one dehydrogenase enzyme for all three amino acids, all three a-keto acids accumulate and are excreted in the urine. The disease is known as Maple syrup urine disease because of the characteristic odor of the urine in afflicted individuals. Mental retardation in these cases is extensive. Unfortunately, since these are essential amino acids, they cannot be heavily restricted in the dietultimately, the life of afflicted individuals is short and development is abnormal The main neurological problems are due to poor formation of myelin in the CNS.
Signs and Symptoms	Symptoms of hypoglycemia
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).
Wassergefährdungsklasse (WGK)	3
Zollcode	29224985
RTECS-Nr.	BA2933000
R-Sätze (R)	36/37/38
Toxizität	rat,LD50,intraperitoneal,6954mg/kg (6954mg/kg),Archives of Biochemistry and Biophysics. Vol. 58, Pg. 253, 1955.
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36
Lagerklasse	11 - Combustible Solids