Basic information
- CAS
55837-25-7- Standard SMILES
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1- InChIKey
OWYLAEYXIQKAOL-UHFFFAOYSA-N- Molecular formula
- C17H25NO4
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.17835828
Overview
4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone is an aromatic ketone.
Names & identifiers
- Preferred name
- Buflomedil
- IUPAC
- 4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one
- English name
- Buflomedil
- Molecular formula
- C17H25NO4
- Molecular weight
- 307.38
Names & synonyms
Buflomedil55837-25-7Buflomedilum4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanoneV7I71DQ432DTXSID50226974-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-oneblufomedilbufomedilRefChem:121854DTXCID902697C04AX20
Show more names
AURORA KA-850BufluomedilHclBuflomedil (base and/or unspecified salts)4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanon
259-851-32,4,6-trimethoxyphenyl-3-pyrrolidine propyl ketone1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one2',4',6'-Trimethoxy-4-(1-pyrrolidinyl)butyrophenoneCHEMBL188921Buflomedil (INN)BUFLOMEDIL [INN]
Database identifiers
- CAS
55837-25-7- PubChem CID
- 2467
- DTXSID
DTXSID5022697- ChEMBL
CHEMBL188921- ChEBI
CHEBI:94538
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 48 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 330
Experimental & physicochemical properties
DrugsPharmaceuticals
Human DrugsPharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section
176.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID6046977]
171.63 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Boiling point
- 454.5 · 454.5±45.0 °C(Predicted)
- Density
- 1.09 · 1.090±0.06 g/cm3(Predicted)
- pka
- 10.15 · 10.15±0.20(Predicted)
- LogP
- 3.131 · 3.131 (est)
- CAS DataBase Reference
- 55837 · 55837-25-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 I71DQ432 · V7I71DQ432
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Other Safety InformationIMAP assessments - 1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-: Human health tier I assessment
Toxicology
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Buflomedil
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
Safety data
- wgk
- 3
- rtecs
- EL9885000
- hs_code
- 29339990
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36
Chemistry & industry
Pharmacology
ATC Code
C - Cardiovascular system
QC - Cardiovascular system
MeSH Pharmacological ClassificationDrugs used to cause dilation of the blood vessels.
Uses & manufacturing
UsesUse (kg; approx.) in Germany (2009): >1000
Use ClassificationPharmaceuticals
Applications
UsesBAN; DCF; MI.
Upstream & downstream products
Upstream raw materials
Suppliers19 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
广州市亿邦医药科技有限公司+86 (20) 28996708,29078958,28139708,29076128,28133708,28139728,28139738,28133718,021-31663278,021-31663578,021-60538387
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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