(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

HCID 664088

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Grundinformationen

CAS: 78879-20-6
Standard-SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: HFPVZPNLMJDJFB-LBPRGKRZSA-N
Summenformel: C15H19NO4
Durchschnittliche Molmasse: 277,31 g/mol

Namen und Bezeichner

Bevorzugter Name: (3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
IUPAC: (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Englischer Name: Boc-Tic-OH
Summenformel: C15H19NO4
Molmasse: 277.32

Namen und Synonyme

(3S)-2-[(Tert-Butoxy)Carbonyl]-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidRefChem:401216833-552-3Boc-Tic-OH78879-20-6(S)-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidBoc-L-Tic-OHMFCD00143845(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid(S)-N-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidMLS000080285

Weitere Namen anzeigen

Boc-TicBoc-Tic-OH, >=98%RARECHEM BK PT 0083BOC-TIC-OH USP/EP/BPBoc-Tic-OH >=97.0% (TLC)(Tert-Butoxy)Carbonyl Tic-OH

(S)-2-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid11592-35-1Boc-L-TicSMR0000381092,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(1,1-dimethylethyl) ester, (3S)-Boc-L-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidBoc-(3S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acidN-Boc-L-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid

Datenbank-Bezeichner

CAS: 78879-20-6
PubChem CID: 664088
ChEMBL: CHEMBL1505896
EC Number: 833-552-3
Nikkaji: J1.231.502C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 388

Physikochemische Eigenschaften

Schmelzpunkt: 125 · 125-126.5 °C
Siedepunkt: 420.18 °C · 420.18°C (rough estimate)
Dichte: 1.1311 · 1.1311 (rough estimate)
Brechungsindex: 1.508 · 1.5080 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: Solid
pka: 3.88 · 3.88±0.20(Predicted)
Farbe: White to off-white
BRN: 4297114 · 4297114
Major Application: peptide synthesis
InChI: 1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKey: HFPVZPNLMJDJFB-LBPRGKRZSA-N
SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(O)=O

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)

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.