1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid
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Grundinformationen
- CAS
42438-90-4- Standard-SMILES
O=C(O)C1Cc2c([nH]c3ccccc23)CN1- InChIKey
FSNCEEGOMTYXKY-UHFFFAOYSA-N- Summenformel
- C12H12N2O2
- Durchschnittliche Molmasse
- 216,24 g/mol
- Monoisotopische Masse
- 216,08987762
Überblick
1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It is an alpha-amino acid, an aromatic amino acid and a beta-carboline alkaloid.
Namen und Bezeichner
- Bevorzugter Name
- 1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid
- IUPAC
- 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
- Englischer Name
- L-1,2,3,4-Tetrahydronorharman-3-carboxylic acid
- Summenformel
- C12H12N2O2
- Molmasse
- 216.24
Namen und Synonyme
6052-68-21,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acidCCRIS 6486CK2W5X3J2KNSC 96912NSC-96912CHEBI:91151DTXSID401032096THBC-CARefChem:410551DTXCID308930882,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Weitere Namen anzeigen
CYCLOMETHYLTRYPTOPHAN(S)-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACIDTCRTNCAH-TPI-OHL -CarLH-THNH(3)-OHLycoperodine 1TNCA >=98% (HPLC)RARECHEM BK PT 0088
2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acidMFCD00204332Tetrahydro-beta-carboline-3-carboxylic acidL-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acidTryptophan EP Impurity HH-D-Tpi-OH;D-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid;D-Tryptoline-3-carboxylic acid;D-1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-3-carboxylic acid1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- -1,2
- Polarare Oberfläche (TPSA)
- 65,1 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 295
Experimentelle und physikochemische Eigenschaften
Melting Point282 - 284 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 289 °C · 289 °C (dec.)(lit.)
- Siedepunkt
- 485 · 485.0±45.0 °C(Predicted)
- Dichte
- 1.377 · 1.377±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- 1.5 mg/mL, · soluble1.5mg/mL, clear (Solvent: 0.1N HCl:DMSO (1:1); warmed)
- Aggregatzustand
- powder
- pka
- 2.28 · 2.28±0.20(Predicted)
- Farbe
- white to beige
- InChI
- 1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1
- InChIKey
- FSNCEEGOMTYXKY-JTQLQIEISA-N
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Zugehörige Reaktionen
55
Notizen zur Verbindung
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