(R)-1,2,3,4-Tetrahydro-3-isoquinolinec...
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(R)-1,2,3,4-Tetrahydro-3-isoquinolinec...
structure -
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CAS No:
103733-65-9
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Formula:
C10H11NO2
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Chemical Name:
(R)-1,2,3,4-Tetrahydro-3-isoquinolinec...
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CAS No:
Description
(R)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid is a constrained Phe analogue which can fold into a beta-bend and a helical structure, and to adopt a preferred side-chain disposition in the peptide.IC50 value:Target: Three Tic-containing (Tic = 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid) model peptides were synthesized to assess the tendency of this constrained Phe analogue to fold into a beta-bend and a helical structure, and to adopt a preferred side-chain disposition. The r
Characteristics
49.3
-1.3
White Crystalline Powder
1.2±0.1 g/cm3
372°C at 760 mmHg
178.8±27.9 °C
1.577
2-8°C
3.41E-06mmHg at 25°C
Safety Information
NONH for all modes of transport
3
36/37/38
26-36
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
(R)-1,2,3,4-Tetrahydro-3-isoquinolinec... Use and Manufacturing
Preparation 121: Phenylmethyl (3R) -1, 2, 3, 4-tetrahydroisoquinoline-3- carboxylate D-phenylALANINE (50 g, 0.3 mol) concentrated hydrochloric acid (386 ML), and formalin (37percent wt, 113.7 ml) were heated at 95 C with vigorous stirring for 4 h. The reaction mixture was cooled to room temperature and stirred for a further 2 h. The reaction mixture was filtered and the precipitate was washed with cold water to give (3R) -1, 2, 3, 4-tetrahydroisoquinoline-3-carboxylic acid as a white solid (25 g, 42percent). Benzyl alcohol (64 g) and P-TOLUenE SULPHONIC acid (26.9 g) were added and the reaction mixture was refluxed in benzene (400 mi) under Dean Stark conditions. The solvent was removed in vacuo, the crude residue was triturated with diethyl ether to give a solid which was then RECRYSTALLISED from water and methanol to give the title compound as a white solid (28 g, 35percent).
Computed Properties
Molecular Weight:177.20
XLogP3:-1.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:177.078978594
Monoisotopic Mass:177.078978594
Topological Polar Surface Area:49.3
Heavy Atom Count:13
Complexity:205
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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