Grundinformationen
- CAS
332-80-9- Standard-SMILES
Cn1cnc(C[C@H](N)C(=O)O)c1- InChIKey
BRMWTNUJHUMWMS-LURJTMIESA-N- Summenformel
- C7H11N3O2
- Durchschnittliche Molmasse
- 169,18 g/mol
- Monoisotopische Masse
- 169,08512659
Überblick
N(tele)-methyl-L-histidine is a L-histidine derivative in which the methyl group is at N-position. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative. It is a tautomer of a N(tele)-methyl-L-histidine zwitterion.
Namen und Bezeichner
- Bevorzugter Name
- 1-Methyl-L-histidine
- IUPAC
- (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
- Lokaler Name
- 1-Methyl-L-histidin
- Englischer Name
- 1-Methyl-L-histidine
- Summenformel
- C7H11N3O2
- Molmasse
- 169.18
Namen und Synonyme
1-Methyl-L-histidine332-80-91-Methylhistidinepi-methylhistidineL-Histidine, 1-methyl-Histidine, 1-methyl-, L-(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid583O01BJ32DTXSID50186848NSC-524367CHEBI:709581-MeHis
Weitere Namen anzeigen
His(1-Me)-OHNSC 524367H-His(t-Me)-OHL-His(1-Me)-OHH-HIS(1-ME)-OHH-HIS(3-ME)-OHH-His(τ-Me)-OHH-HIS(PI-ME)-OHL-His(Nim-Me)-OH
RefChem:434622DTXCID90109339(2S)-2-ammonio-3-(1-methylimidazol-4-yl)propionate(2S)-2-azaniumyl-3-(1-methylimidazol-4-yl)propanoate206-368-02-Amino-3-(1-Methyl-1H-Imidazol-4-Yl)Propanoic AcidTau-methylhistidineL-1-Methylhistidine
Datenbank-Bezeichner
- CAS
332-80-9- PubChem CID
- 92105
- DTXSID
DTXSID50186848- ChEMBL
CHEMBL1233327- ChEBI
CHEBI:50599- UNII
- 583O01BJ32
- EC Number
- 206-368-0
- Nikkaji
- J111.365H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -3,3
- Polarare Oberfläche (TPSA)
- 81,1 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 174
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Solubility200 g/kg
Melting Point249 °C
Physical DescriptionSolid
Collision Cross Section
133.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
129 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]
139.64 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
138.6 Ų [M+Na]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 240 °C · ~240 °C (dec.) (lit.)
- Siedepunkt
- 298.47 °C · 298.47°C (rough estimate)
- Dichte
- 1.2509 · 1.2509 (rough estimate)
- Brechungsindex
- 1.595 · 1.5950 (estimate)
- storage temp.
- 2 · 2-8°C(protect from light)
- Löslichkeit
- Methanol (Slightly), Water (Slightly, Sonicated)
- pka
- 1.69 · 1.69(at 25℃)
- Aggregatzustand
- Solid
- Farbe
- Off-White to Pale Beige
- BRN
- 9727 · 9727
- Stabilität
- Hygroscopic
- Major Application
- peptide synthesis
- InChI
- 1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
- InChIKey
- BRMWTNUJHUMWMS-LURJTMIESA-N
- SMILES
- Cn1cnc(C[C@H](N)C(O)=O)c1
- CAS Datenbank
- 332 · 332-80-9(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29332900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25-22
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Metabolite Pathways1-Methylhistidine Metabolism
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