D-1,2,3,4-Tetrahydronorharman-3-carboxylic acid

HCID 675102CAS 72002-54-1

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Grundinformationen

Standard-SMILES: O=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1
InChIKey: FSNCEEGOMTYXKY-SNVBAGLBSA-N
Summenformel: C12H12N2O2
Durchschnittliche Molmasse: 216,24 g/mol
Monoisotopische Masse: 216,08987762

Namen und Bezeichner

Bevorzugter Name: D-1,2,3,4-Tetrahydronorharman-3-carboxylic acid
IUPAC: (3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Englischer Name: D-1,2,3,4-tetrahydronorharmane-3-carboxylic acid
Summenformel: C12H12N2O2
Molmasse: 216.24

Namen und Synonyme

D-1,2,3,4-tetrahydronorharman-3-carboxylic acidRefChem:581494889-800-672002-54-1(R)-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACIDD-Tpi-OHMFCD04117830H-D-Tpi-OH(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid1H-Pyrido[3,4-b]indole-3-carboxylicacid, 2,3,4,9-tetrahydro-, (3R)-(3R)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID(3R)-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole-3-carboxylic acid

Weitere Namen anzeigen

Tryptophan Impurity 126(R)-2-Tryptoline-3-carboxylic acid(R)-1,2,3,4-Tetrahydro-3-carboxy-2-carbolineD-1,2,3,4-Tetrahydro-β-carbolin-3-carboxylic acidD-1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-3-carb(3R)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indol-3-carboxylic acid

D-1,2,3,4-tetrahydronorharmane-3-carboxylic acidlycoperodine ISCHEMBL7889282CHEMBL1915148DTXSID80350176FSNCEEGOMTYXKY-SNVBAGLBSA-N(3R)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acidEBC-13342

Datenbank-Bezeichner

CAS: 72002-54-1
PubChem CID: 675102
DTXSID: DTXSID80350176
ChEMBL: CHEMBL1915148
EC Number: 889-800-6
Nikkaji: J1.063.448B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,2
Polarare Oberfläche (TPSA): 65,1 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 295

Physikochemische Eigenschaften

Schmelzpunkt: 280 °C · >280 °C
Siedepunkt: 485 · 485.000±45.00 °C(Press: 760.00 Torr)(predicted)
Dichte: 1.377 · 1.377
storage temp.: 0 · Store at 0-5°C
pka: 2.278 · 2.278±0.20(predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.