(3S)-1H,2H,3H,4H,9H-pyrido(3,4-b)indole-3-carboxylic acid
Grundinformationen
- CAS
42438-90-4- Standard-SMILES
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1- InChIKey
FSNCEEGOMTYXKY-JTQLQIEISA-N- Summenformel
- C12H12N2O2
- Durchschnittliche Molmasse
- 216,24 g/mol
- Monoisotopische Masse
- 216,08987762
Überblick
cyclomethyltryptophan has been reported in Taraxacum formosanum, Streptomyces, and other organisms with data available.
Namen und Bezeichner
- Bevorzugter Name
- (3S)-1H,2H,3H,4H,9H-pyrido(3,4-b)indole-3-carboxylic acid
- IUPAC
- (3S)-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
(3S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid(3S)-1H,2H,3H,4H,9H-pyrido(3,4-b)indole-3-carboxylic acidRefChem:401209868-990-442438-90-4L-1,2,3,4-Tetrahydronorharman-3-carboxylic acidLycoperodine-1CYCLOMETHYLTRYPTOPHAN(S)-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACIDH-Tpi-OHL-Tpi-OH(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Weitere Namen anzeigen
TCRTNCAL -CarLH-THNH(3)-OHLycoperodine 1TNCA >=98% (HPLC)RARECHEM BK PT 0088
MFCD00272641EN300-312396Q27466042(3S)-2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acidL-1,2,3,4-tetrahydronorharmane-3-carboxylic acid3-Carboxy-1,2,3,4-tetrahydro-2-carbolineBIDD:GT0550SCHEMBL416557
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- 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
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
- SMILES
- O=C(O)[C@H]1NCC2=C(C3=C(N2)C=CC=C3)C1
- CAS Datenbank
- 42438 · 42438-90-4(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
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 2 reports by companies from 2 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
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