5-Hydroxyectoine
Grundinformationen
- CAS
165542-15-4- Standard-SMILES
CC1=NC[C@H](O)[C@@H](C(=O)O)N1- InChIKey
KIIBBJKLKFTNQO-WHFBIAKZSA-N- Summenformel
- C6H10N2O3
- Durchschnittliche Molmasse
- 158,16 g/mol
- Monoisotopische Masse
- 158,06914219
Überblick
5-hydroxyectoine is a carboxamidine heterocycle which is obtained by formal condensation of 4-amino-L-allothreonine with acetic acid. It is a monocarboxylic acid, a carboxamidine, a secondary alcohol and a member of 1,4,5,6-tetrahydropyrimidines. It is a conjugate acid of a 5-hydroxyectoinate. It is a tautomer of a 5-hydroxyectoine zwitterion.
Namen und Bezeichner
- Bevorzugter Name
- 5-Hydroxyectoine
- IUPAC
- (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
- Englischer Name
- Hydroxyectoine
- Summenformel
- C6H10N2O3
- Molmasse
- 158.16
Namen und Synonyme
5-Hydroxyectoine(4S,5S)-5-Hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid(5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acidCHEBI:49432(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-4-carboxylate(5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylateRefChem:789461HydroxyectoinHydroxyectoine165542-15-4beta-hydroxyectoineThp(A)
Weitere Namen anzeigen
HYDROXYECTOIN*Hydroxyectoine >=95% (HPLC)(S)-5-Hydroxy-2-methyl-3,4,5,6-tetrahydro-pyrimidin-4-carbonsure4-Pyrimidinecarboxylicacid,1,4,5,6-tetrahydro-5-hydroxy-2-methyl-,(4S,5S)-(9CI)THP(A), (4S,5S)-5-Hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
Ronacare hydroxyectoin4-pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-, (4S,5S)-CIJ7YN252E(S,S)-.BETA.-HYDROXYECTOINEMFCD01863080(4S,5S)-2-methyl-4-carboxy-5-hydroxy-3,4,5,6-tetrahydropyrimidine(S,S)-1,4,5,6-Tetrahydro-5-hydroxy-2-methyl-4-pyrimidinecarboxylic acid4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-, (S-(R*,R*))-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,2
- Polarare Oberfläche (TPSA)
- 81,9 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 202
Physikochemische Eigenschaften
- Siedepunkt
- 465.2 · 465.2±45.0 °C(Predicted)
- Dichte
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 2.83 · 2.83±0.40(Predicted)
- Aggregatzustand
- solid
- Farbe
- Off-white to light yellow
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONINGSKIN CONDITIONING - EMOLLIENTBUFFERING
- InChI
- InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1
- InChIKey
- KIIBBJKLKFTNQO-WHFBIAKZSA-N
- SMILES
- C1(C)NC[C@H](O)[C@@H](C(O)=O)N=1
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationREACH registered substance: (4S,5S)-5-hydroxy-2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid (EC: 442-870-8)
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- F
- 10
- wgk
- 1
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…