GalNAc-L96 CAS#: 1159408-62-4; ChemWhat Code: 1491105

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameGalNAc-L96
IUPAC Name4-[(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
Molecular StructureStructure-of-GalNAc-L96-CAS-1159408-62-4
CAS Registry Number 1159408-62-4
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
Synonyms3-Pyridinamin;3-Pyridinamine;3-Pyridinamine;pyridin-3-amine;T6NJ CZ;3- Aminopyridine;3-Amino-pyridine;3-pyridylamine;Amino-3 pyridine;m-Aminopyridine;MS/MS-1064463;Pyridin-3-ylamine;Pyridine, 3-amino-;β-Aminopyridine
462-08-8
Molecular FormulaC121H179N11O45
Molecular Weight2507.795
InChIInChI=1S/C121H179N11O45/c1-76(133)128-108-114(171-85(10)142)111(168-82(7)139)95(70-164-79(4)136)175-117(108)161-61-29-26-37-98(145)122-55-32-58-125-101(148)52-64-158-73-120(74-159-65-53-102(149)126-59-33-56-123-99(146)38-27-30-62-162-118-109(129-77(2)134)115(172-86(11)143)112(169-83(8)140)96(176-118)71-165-80(5)137,75-160-66-54-103(150)127-60-34-57-124-100(147)39-28-31-63-163-119-110(130-78(3)135)116(173-87(12)144)113(170-84(9)141)97(177-119)72-166-81(6)138)131-104(151)40-24-19-17-15-16-18-20-25-41-105(152)132-68-94(174-107(155)51-50-106(153)154)67-91(132)69-167-121(88-35-22-21-23-36-88,89-42-46-92(156-13)47-43-89)90-44-48-93(157-14)49-45-90/h21-23,35-36,42-49,91,94-97,108-119H,15-20,24-34,37-41,50-75H2,1-14H3,(H,122,145)(H,123,146)(H,124,147)(H,125,148)(H,126,149)(H,127,150)(H,128,133)(H,129,134)(H,130,135)(H,131,151)(H,153,154)/t91-,94+,95+,96+,97+,108+,109+,110+,111-,112-,113-,114+,115+,116+,117+,118+,119+/m0/s1
InChI KeyXKEQVRGRWUKTIZ-OLTBZPFJSA-N
Canonical SMILESCOc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
Patent Information
No data available

Physical Data

AppearanceWhite to off-white powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (Mass Spectrometry)
Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of GalNAc-L96 CAS# 1159408-62-4
Route of Synthesis (ROS) of GalNAc-L96 CAS#: 1159408-62-4
ConditionsYield
Stage #1: succinic acid anhydride; C117H175N11O42 With 4-dimethylaminopyridine In dichloromethane
Stage #2: triethylamine		3.81g

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight2608.99
logP5.627
HBA55
HBD11
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)725.61
Rotatable Bond (RotB)108
Matching Veber Rules0
Use Pattern
GalNAc-L96 CAS 1159408-62-4 is a triantennary N-acetylgalactosamine molecule that can be used to synthesize GalNAc-siRNA. GalNAc is a targeting ligand for the asialoglycoprotein receptor (ASGPR) and promotes targeted siRNA delivery to hepatocytes in vitro and in vivo.

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