Theofibrate

HCID 41109
NotesReactions
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Basic information

CAS
54504-70-0
Standard SMILES
Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey
KYAKGJDISSNVPZ-UHFFFAOYSA-N
Molecular formula
C19H21ClN4O5
Average molar mass
420.8 g/mol
Monoisotopic mass
420.12004745

Overview

Etofylline clofibrate is an oxopurine.

Names & identifiers

Preferred name
Theofibrate
IUPAC
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
English name
ETOFYLLINE CLOFIBRATE
Molecular formula
C19H21ClN4O5
Molecular weight
420.85

Names & synonyms

Etofylline clofibrate54504-70-0THEOFIBRATEDuolipEtofyllinclofibrateClofibrate d'etofyllineClofibrato de etofilinaEtofyllini clofibrasML-1024Clofibrate etofyllineDTXSID002303214UH1JQP6L
Show more names
ml1024etofyllinclofibratEtofylline cIofibrateETOFYLLINE CLOFIBRATE USP/EP/BPyl-2,6-dioxo-7h-purin-7-yl)ethylester1-(7-theophyllinyl)-2-ethyl(2-(p-chlorophenoxy)isobutyrate)
NSC-234348DTXCID003032etophylline clofibrateRefChem:1891764-chlorophenoxyisobutyrate theophylline-7-ethyl ester259-191-6Theofibrate [USAN]2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

Database identifiers

CAS
54504-70-0
PubChem CID
41109
DTXSID
DTXSID0023032
ChEMBL
CHEMBL1318939
ChEBI
CHEBI:135681
UNII
14UH1JQP6L
EC Number
259-191-6
Nikkaji
J13.081H

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
94 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
7
Heavy atoms
29

Physicochemical properties

Melting point
133 · 133-135°
Boiling point
615.8 · 615.8±65.0 °C(Predicted)
Density
1.3758 · 1.3758 (rough estimate)
refractive index
1.65 · 1.6500 (estimate)
storage temp.
-20 °C · Store at -20°C
solubility
52 mg/mL · DMSO: 52 mg/mL (123.56 mM)

Safety & regulation

Safety data

Toxicity
LD50 in mice, rats, dogs (g/kg): 11.7, 17.0, >10.0 orally (Metz et al.)

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 3 items

Substances that lower the levels of certain LIPIDS in the BLOOD. They are used to treat HYPERLIPIDEMIAS.

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Drugs used to potentiate the effectiveness of radiation therapy in destroying unwanted cells.

Applications

UsesDuolip (L. Merckle, Germany).

Upstream & downstream products

Suppliers16 total

北京华美互利生物化工010-56205725 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
武汉鹏胤药业有限公司13163333255 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]

Additional notes

DefinitionChEBI: Etofylline clofibrate is an oxopurine.

Related reactions

2 records
New reaction record

Compound notes

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