IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product NamePENTAGASTRINIUPAC Name(3S)-4-amino]-3-propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid Molecular StructureCAS Registry Number 5534-95-2EINECS Number226-889-7MDL NumberMFCD00076515Synonymspentagastrin5534-95-2PeptavlonGastrodiagnostPentagastrinaPentagastrinePentagastrinumPetogasrinICI-50123AY 6608AY-6608ICI 50123ICI 50,123UNII-EF0NX91490DTXSID3048992HSDB 3247EF0NX91490Boc-beta-ala-try-met-asp-phe(nh2)EINECS 226-889-7MFCD00076515NSC 367746NSC-367746Pentagastrine Pentagastrinum BRN 5472892CHEMBL1328Pentagastrina DTXCID9028918L-Phenylalaninamide, N-((1,1-dimethylethoxy)carbonyl)-beta-alanyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-Pentagastrine (INN-French)Pentagastrinum (INN-Latin)N-Carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-L-alaninamide N-tert-butyl esterN-t-Butyloxycarbonyl-beta-alanyl-L-tryptophyl-L-methion yl-L-aspartyl-L-phenylalanine amidePentagastrina (INN-Spanish)PENTAGASTRIN (MART.)PENTAGASTRIN Alaninamide, N-carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-, N-tert-butyl ester, L-N-(alpha-Carbamoylphenethyl)-3-(2-(2-(3-(carboxyamino)propionamido)-3-indol-3-ylpropionamido)-4-(methylthio)butyramido)succinamic acid N-tert-butyl esterN-(N-(N-(N-(N-tert-Butoxycarbonyl-beta-alanyl)-L-tryptophanyl)-L-methionyl)-L-aspartyl)-L-phenylalaninamideAlaninamide, N-carboxy-beta-alanyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-, N-tert-butylester, L-Gastrin PentapeptideCAS-5534-95-2Pentapeptide, GastrinPeptavlon (TN)Pentagastrin PETAVLONPENTAGASTRIN PENTAGASTRIN PENTAGASTRIN PENTAGASTRIN PENTAGASTRIN PENTAGASTRIN SCHEMBL26045MLS006009992PENTAGASTRIN Pentagastrin (JAN/USAN/INN)CHEBI:31974V04CG04NEYNJQRKHLUJRU-DZUOILHNSA-NPENTAGASTRIN EX-A7390HY-A0261Boc-beta-Ala-Trp-Met-Asp-Phe-NH2Tox21_113479BDBM50024321AKOS030213248Tox21_113479_1CS-5667DB00183N-(ALPHA-CARBAMOYLPHENETHYL)-3-NCGC00167300-01NCGC00183362-01NCGC00183362-02AS-56396DA-76711N-t-Boc-beta-Ala-Trp-Met-Asp-Phe amideSMR004701067NS00043181D01631EN300-19736421Q423586BRD-K78789465-001-01-6BRD-K78789465-001-02-4(10S,13S,16S)-10-((1H-indol-3-yl)methyl)-16-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-2,2-dimethyl-13-(2-(methylthio)ethyl)-4,8,11,14-tetraoxo-3-oxa-5,9,12,15-tetraazaoctadecan-18-oic acid(3S)-3-amino}propanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{carbamoyl}propanoic acid(3S)-4-amino]-3-propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid3-{2--4-methylsulfanyl-butyrylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acidL-PHENYLALANINAMIDE, N-((1,1-DIMETHYLETHOXY)CARBONYL)-.BETA.-ALANYL-L-TRYPTOPHYL-L-METHIONYL-L-.ALPHA.-ASPARTYL-N-CARBOXY-.BETA.-ALANYL-L-TRYPTOPHYL-L-METHIONYL-L-ASPARTYLPHENYL-L-ALANINAMIDE N-TERT-BUTYL ESTERMolecular FormulaC37H49N7O9S Molecular Weight767.9InChIInChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1InChI KeyNEYNJQRKHLUJRU-DZUOILHNSA-N Isomeric SMILESCC(C)(C)OC(=O)NCCC(=O)N(CC1=CNC2=CC=CC=C21)C(=O)N(CCSC)C(=O)N(CC(=O)O)C(=O)N(CC3=CC=CC=C3)C(=O)N
Physical Data
AppearanceWhite powder
Melting Point, °C 225 - 228
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Chemical shifts1Hdimethylformamide-d7
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °CBandspotassium bromide 27SpectrumCCl414.85 - 54.85
Description (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmAbsorption maxima280, 288
Route of Synthesis (ROS)
Route of Synthesis (ROS) of PENTAGASTRIN CAS 5534-95-2
ConditionsYieldWith (S)-tryptophan 2',3'-oxidase from Chromobacterium violaceum (ATCC 12472) In various solvent(s) at 30℃; for 20h;75%With (L)-tryptophan 2',3'-oxidaze; succinate buffer; catalase In water at 30℃; for 20h; pH=5.6; Dehydrogenation;
Safety and Hazards
Pictogram(s)SignalWarningGHS Hazard StatementsH302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled H302 (100%): Harmful if swallowed H312 (100%): Harmful in contact with skin H332 (100%): Harmful if inhaled Precautionary Statement CodesP261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
TransportationStore at -20°C for long time, in container tightly sealed; Protect from light.HS CodeStorageStore at -20°C for long time, in container tightly sealed; Protect from light.Shelf Life2 yearsMarket Price
DruglikenessLipinski rules componentMolecular Weight767.904logP1.871HBA16HBD8Matching Lipinski Rules1Veber rules componentPolar Surface Area (PSA)276.21Rotatable Bond (RotB)27Matching Veber Rules0
Use PatternLigand used in a synthesis of heterocycles by palladium-catalyzed C-N cross coupling of 3-bromothiophenes with 2-aminopyridines. Also used in a ruthenium-catalyzed alkylation of active methylene compounds with alcohols. Metal chelating ligand for catalysis. https://www.chemwhat.com/pentagastrin-cas-5534-95-2/
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