Basic information
- CAS
14929-11-4- Standard SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1- InChIKey
JLRNKCZRCMIVKA-UHFFFAOYSA-N- Molecular formula
- C23H26Cl2O6
- Average molar mass
- 469.4 g/mol
- Monoisotopic mass
- 468.1106439
Overview
Simfibrate is an organic molecular entity.
Names & identifiers
- Preferred name
- Simfibrate
- IUPAC
- 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate
- English name
- simfibrate
- Molecular formula
- C23H26Cl2O6
- Molecular weight
- 469.35
Names & synonyms
simfibrateCholesolvin14929-11-4CLY-503SimfibratumSimfibratoDTXSID8057647L2R75RQX26DTXCID9031436RefChem:8863451,3-propanediol bis(alpha-p-chlorophenoxyisobutyrate)C10AB06
Show more names
simfibrate USP/EP/BP1,3-Propanediol bis[2-(4-chlorophenoxy)-2-methylpropionate]Bis[2-(4-chlorophenoxy)-2-methylpropanoic acid] 1,3-propanediylPropanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 1,1'-(1,3-propanediyl) ester
238-998-73-((2-(4-chlorophenoxy)-2-methylpropanoyl)oxy)propyl 2-(4-chlorophenoxy)-2-methylpropanoatePropane-1,3-diyl bis(2-(4-chlorophenoxy)-2-methylpropanoate)Sinfibrate3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methylpropanoateSinfibratoSimfibrate [INN:JAN]Simfibratum [INN-Latin]
Database identifiers
- CAS
14929-11-4- PubChem CID
- 5217
- DTXSID
DTXSID8057647- ChEMBL
CHEMBL2105435
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 529
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antilipidemics
Physicochemical properties
- Melting point
- 51 · 51-53°
- Boiling point
- 0.03 · bp0.03 197-200°; bp0.15 220-230°
- Density
- 1.2623 · 1.2623 (estimate)
- FDA UNII
- 2 R75RQX26 · L2R75RQX26
- ATC code
- 10 AB06 · C10AB06
- Toxicity
- 50 in · LD50 in mice, rats (g/kg): 3.3-3.5; 7.3-8.0 orally (Nakanishi, J. Pharm. Soc. Japan)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 in mice, rats (g/kg): 3.3-3.5; 7.3-8.0 orally (Nakanishi, J. Pharm. Soc. Japan)
Chemistry & industry
Pharmacology
ATC Code
C - Cardiovascular system
QC - Cardiovascular system
Upstream & downstream products
Upstream raw materials
Suppliers8 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
ChEBI: Simfibrate is an organic molecular entity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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