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

HCID 95489CAS 35186-99-3

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Grundinformationen

Standard-SMILES: O=C(O)C1Cc2ccccc2CN1
InChIKey: BWKMGYQJPOAASG-UHFFFAOYSA-N
Summenformel: C10H11NO2
Durchschnittliche Molmasse: 177,2 g/mol
Monoisotopische Masse: 177,07897859

Überblick

used as a substitute for amino acids in synthetic peptides

Namen und Bezeichner

Bevorzugter Name: 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
IUPAC: 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Englischer Name: H-Tic-OH
Summenformel: C10H11NO2
Molmasse: 177.2

Namen und Synonyme

1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-13-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acidC0KDL86B2LTetrahydro-3-isoquinoline carboxylic acidDTXSID80868286RefChem:71319DTXCID50816411266-580-435186-99-3H-DL-TIC-OH

Weitere Namen anzeigen

L-TIC(S)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID(S)-(-)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACIDH-Tic-OHH-L-TIC-OHRARECHEM BK PT 00821,2,3,4-L-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID1,2,3,4-TETRAHYDROISOQUINOLINE-3(S)-CARBOXYLIC ACIDL-1,2,3,4-TETRATHYDROISOQUINOLINE-3-CARBOXYLIC ACID

rac 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic Acid1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acidMFCD00191496EINECS 266-580-4CHEMBL11912STK048492AKOS001025539(R)-(+)-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid

Datenbank-Bezeichner

CAS: 35186-99-3、67123-97-1
PubChem CID: 95489
DTXSID: DTXSID80868286
ChEMBL: CHEMBL11912
UNII: C0KDL86B2L
EC Number: 266-580-4
Nikkaji: J269.380A

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.)
storage temp.: 2 · 2-8°C
Löslichkeit: Hot Water, Basic Water
Aggregatzustand: Solid
Farbe: Off-White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.