(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid

HCID 2733226CAS 74163-81-8

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Grundinformationen

Standard-SMILES: O=C(O)[C@@H]1Cc2ccccc2CN1
InChIKey: BWKMGYQJPOAASG-VIFPVBQESA-N
Summenformel: C10H11NO2
Durchschnittliche Molmasse: 177,2 g/mol
Monoisotopische Masse: 177,07897859

Namen und Bezeichner

Bevorzugter Name: (-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
IUPAC: (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Englischer Name: L-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
Summenformel: C10H11NO2
Molmasse: 177.2

Namen und Synonyme

74163-81-8(S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acidL-Porretine(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid737G46U1NP1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, (S)-RefChem:410574L-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acidH-TIC-OH(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acidQuinapril EP Impurity A

Weitere Namen anzeigen

Tic-OH(S)-TICL-TIC HCLL-1,2,3,4-TetrahydroIcatibant Impurity 14Quinapril Bicyclic Acid(S)-1,2,3,4-Tetrahydro-3-isoquinoLQuinapril Hydrochloride Impurity A(3S)-1,2,3,4-Tetrahydroisoquinoline

MFCD00144533(S)-(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic AcidUNII-737G46U1NP3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, (3S)-(3s)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acidQ27266148Z7629266981,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID, (-)-

Datenbank-Bezeichner

CAS: 74163-81-8
PubChem CID: 2733226
DTXSID: DTXSID601351731
ChEMBL: CHEMBL447576
UNII: 737G46U1NP
EC Number: 616-058-0
Nikkaji: J239.652A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,3
Polarare Oberfläche (TPSA): 49,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300 °C(lit.)
Siedepunkt: 309.12 °C · 309.12°C (rough estimate)
Dichte: 1.1607 · 1.1607 (rough estimate)
Brechungsindex: -166 ° · -166 ° (C=1, 1mol/L NaOH)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit: soluble in Hot Water, Basic Water
pka: 2.21 · 2.21±0.20(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 4842199 · 4842199
Major Application: peptide synthesis
InChI: 1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1
InChIKey: BWKMGYQJPOAASG-VIFPVBQESA-N
SMILES: OC(=O)[C@@H]1Cc2ccccc2CN1
CAS Datenbank: 74163 · 74163-81-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.3%): 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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.