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Simvastatin ammonium salt structure, CAS 139893-43-9

Simvastatin ammonium salt

CAS Number139893-43-9

SynonymsSimvastatin hydroxy acid ammonium salt; Simvastatin ammonium salt; Simvastatin carboxylic acid ammonium salt; Tenivastatin ammonium salt

Molecular FormulaC25H43NO6

Molecular Weight453.612

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Cat. No.: 2A-9092532 Purity:
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Quality Control of [ 139893-43-9 ] SDS Specification MoL

COA NMR CNMR HPLC LC-MS
Chemical & Physical Properties
CAS Number139893-43-9
Catalog No.2A-9092532
Chinese Name辛伐他汀羟酸铵盐
SynonymsSimvastatin hydroxy acid ammonium salt; Simvastatin ammonium salt; Simvastatin carboxylic acid ammonium salt; Tenivastatin ammonium salt
Molecular FormulaC25H43NO6
Molecular Weight453.612
Storage Conditionroom temperature, dry
ApplicationSimvastatin ammonium is an active metabolite of simvastatin lactone metabolism mediated by CYP3A4/5 in the intestinal wall and liver (pKa=5.5). Simvastatin ammonium reduces indoxyl sulfate-mediated re
PubChem ID16016412
SMILESCCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)[O-])C21.[NH4+]
InChIInChI=1S/C25H40O6.H3N/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29;/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29);1H3/t15-,16-,18+,19+,20-,21-,23-;/m0./s1
InChI KeyFFPDWNBTEIXJJF-OKDJMAGBSA-N
Hazard Symbolstransportation
BioactivitySimvastatin ammonium is an active metabolite of simvastatin lactone mediated by CYP3A4/5 in the intestinal wall and liver (pKa=5.5). Simvastatin ammonium reduces indoxyl sulfate-mediated reactive oxygen species and modulates OATP3A1 expression in cardiomyocytes and HEK293 cells transfected with the OATP3A1 gene[1]. Related Catalog Research Areas >> Cardiovascular Disease Target Human Endogenous Metabolite In Vitro There is a pH-dependent effect on organic anion transporting polypeptide 3A1 (OATP3A1) uptake, with more efficient simvastatin acid uptake at pH5.5 in HEK293 cells transfected with the OATP3A1 gene. The Michaelis-Menten constant (Km) for simvastatin acid uptake by OATP3A1 was 0.017 μM and the Vmax was 0.995 fmol/min/105 cells[1]. References [1]. Atilano-Roque A, et al. Characterization of simvastatin acid uptake by organic anion transporting polypeptide 3A1 (OATP3A1) and influence of drug-drug interaction. Toxicol In Vitro. 2017 Dec;45(Pt 1):158-165. Chemical & Physical Properties Molecular Formula C25H43NO6 Molecular Weight 453.612 Exact Mass 453.309052 PSA 107.30000 LogP 4.42960 InChIKey FFPDWNBTEIXJJF-OKDJMAGBSA-N SMILES CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)[O-])C21.[NH4+]
Use ofProperties Name Simvastatin Ammonium Salt Synonym More Synonyms Simvastatin ammonium salt Biological Activity Related Catalog Research Areas >> Cardiovascular Disease Human Endogenous Metabolite References [1]. Atilano-Roque A, et al. Characterization of simvastatin acid uptake by organic anion transporting polypeptide 3A1 (OATP3A1) and influence of drug-drug interaction. Toxicol In Vitro. 2017 Dec;45(Pt 1):158-165. Chemical & Physical Properties Molecular Formula C25H43NO6 Exact Mass 453.309052 PSA 107.30000 LogP 4.42960 InChIKey FFPDWNBTEIXJJF-OKDJMAGBSA-N
Transport InfoShipping Name: UN
MSDS Transport InfoModule 14. Shipping information 14.1 UN dangerous goods number European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.2 United Nations shipping name European Land Transport Dangerous Regulations: Non-dangerous goods IMDG Code: Non-dangerous goods International air transport dangerous goods regulations: non-dangerous goods 14.3 Transport hazard categories European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.4 Package group European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.5 Environmental hazards European Land Transport Danger Regulations: No International Maritime Danger Regulations International Air Transport Danger Regulations: No Marine pollutants (yes/no): No 14.6 Special reminder to users No data available The above information is believed to be correct, but is not all-inclusive and should be used as a guide only. The information in this document is based on our current knowledge and is Correct safety instructions apply to this product. This information does not represent a warranty as to the properties of this product. See reverse side of invoice or packing slip.
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