3-(3-Pyridyl)alanine
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Grundinformationen
- CAS
28105-69-3- Standard-SMILES
N[C@@H](Cc1cccnc1)C(=O)O- InChIKey
DFZVZEMNPGABKO-ZETCQYMHSA-N- Summenformel
- C8H10N2O2
- Durchschnittliche Molmasse
- 166,18 g/mol
- Monoisotopische Masse
- 166,07422757
Namen und Bezeichner
- Bevorzugter Name
- 3-(3-Pyridyl)alanine
- IUPAC
- (2S)-2-amino-3-pyridin-3-ylpropanoic acid
- Englischer Name
- L-3-Pyridylalanine
- Summenformel
- C8H10N2O2
- Molmasse
- 166.18
Namen und Synonyme
3-(3-Pyridyl)alanine28105-69-3beta-(3-Pyridyl)alanineDTXSID10182386RefChem:567096DTXCID2010487764090-98-83-(3-Pyridyl)-L-alanineH-3-PAL-OHL-3-PYRIDYLALANINE(S)-2-Amino-3-(pyridin-3-yl)propanoic acid(2S)-2-amino-3-(pyridin-3-yl)propanoic acid
Weitere Namen anzeigen
L-3-Pal-OH(alphaS)-(9CI)H-ALA(3-PYRI)-OH3'-PYRIDYL-L-ALAH-ALA(3-PYRIDYL)-OH
(2S)-2-amino-3-pyridin-3-ylpropanoic acid3-Pyridin-3-yl-L-alanineMFCD000796763-(Pyridin-3-yl)-L-alanine5HW88A35AQCHEMBL4242404H-BETA-(3-PYRIDYL)-ALA-OHL-3-(3-PYRIDYL)-ALANINE
Datenbank-Bezeichner
- CAS
28105-69-3、64090-98-8- PubChem CID
- 152953
- DTXSID
DTXSID10182386- ChEMBL
CHEMBL4242404- UNII
- 5HW88A35AQ
- EC Number
- 692-877-7
- Nikkaji
- J1.018.601C
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- -2,5
- Polarare Oberfläche (TPSA)
- 76,2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 161
Physikochemische Eigenschaften
- Schmelzpunkt
- 248 · 248-252℃
- Siedepunkt
- 344.4 · 344.4±32.0 °C(Predicted)
- Dichte
- 1.271 · 1.271±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Löslichkeit
- Soluble in clear solution (0.3 gram in 2 ml DMF).
- Aggregatzustand
- Powder
- pka
- 1.95 · 1.95±0.10(Predicted)
- Farbe
- Off-white
- BRN
- 4351583 · 4351583
- Major Application
- peptide synthesis
- InChI
- InChI=1/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/s3
- InChIKey
- DFZVZEMNPGABKO-KPOCXSGKNA-N
- SMILES
- C1(C=NC=CC=1)C[C@H](N)C(=O)O |&1:7,r|
- CAS Datenbank
- 64090 · 64090-98-8(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.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2933399990
- hazard_code
- Xi
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
Verwenden3-(3-Pyridyl)-L-alanine is a antimycobacterial cyclodepsipeptide. PyrA is used to activate other aromatic acids.
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