Basic information
- CAS
41826-92-0- Standard SMILES
CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC- InChIKey
YPTFHLJNWSJXKG-UHFFFAOYSA-N- Molecular formula
- C16H22O6
- Average molar mass
- 310.34 g/mol
- Monoisotopic mass
- 310.14163842
Overview
Trepibutone is an organic molecular entity.
Names & identifiers
- Preferred name
- Trepibutone
- IUPAC
- 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid
- English name
- Trepibutone
- Molecular formula
- C16H22O6
- Molecular weight
- 310.34
Names & synonyms
trepibutone41826-92-0Supacal4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acidTrepibutonumDTXSID6046634TrepibutonaH1187LU49Q3-(2',4',5'-triethoxybenzoyl)propionic acidDTXCID4026634RefChem:933301A03AX09
Show more names
Colibil, SupacalTrepibutone USP/EP/BPTrepibutone, 10 mM in DMSO3-(2,4,5-triethoxybenzoyl)propionicacid3-(2,4,5-triethoxybenzoyl)-propionicaci
2,3,4-Triethoxy-gamma-oxobenzenebutanoic acidColibilAA149AA 149; SupacalNCGC00167448-01TrepibutonTriethoxybenzoylpropionateTrepibutone [INN:JAN]
Database identifiers
- CAS
41826-92-0- PubChem CID
- 5536
- DTXSID
DTXSID6046634- ChEMBL
CHEMBL1725880- ChEBI
CHEBI:32255- UNII
- H1187LU49Q
- Nikkaji
- J3.507F
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 357
Physicochemical properties
- Melting point
- 150 · 150-151°
- Boiling point
- 370.51 °C · 370.51°C (rough estimate)
- Density
- 1.1625 · 1.1625 (rough estimate)
- refractive index
- 1.46 · 1.4600 (estimate)
- pka
- 4.4 · 4.40±0.17(Predicted)
- form
- Solid
- color
- White to off-white
- InChI
- InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
- InChIKey
- YPTFHLJNWSJXKG-UHFFFAOYSA-N
- SMILES
- C1(C(=O)CCC(=O)O)=CC(=C(OCC)C=C1OCC)OCC
- CAS DataBase Reference
- 41826 · 41826-92-0(CAS DataBase Reference)
- FDA UNII
- 1187 LU49Q · H1187LU49Q
- ATC code
- 3 AX09 · A03AX09
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Pharmacology
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
Applications
UsesTrepibutone is used for choleretic and litholytic purposes.
Upstream & downstream products
Upstream raw materials
Suppliers56 total
北京华美互利生物化工010-56205725 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
山东科源制药股份有限公司[email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Sinoway Industrial co., ltd.+86-0592-5800732 +86-13806035118 · [email protected]
河北枫嘉新材料科技有限公司+86-0311-87836622 +86-18712993135 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
Protheragen-ING+86-15618352007 · [email protected]
United Life Science020-82099279 18988941402 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
济南德迈医药科技有限公司18669728830 15806766175 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
贵州迪大科技有限责任公司0851-8475-2296 18096062265 · [email protected]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
湖北威德利化学科技有限公司027-83989310 18627915365
湖北魏氏化学试剂股份有限公司13125137732 18686406941
武汉多普乐生物医药有限公司+86-02787215551 19945035818 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
湖北威德利化学试剂有限公司15871722230 · [email protected]
上海瀚思化工有限公司17717618050 · [email protected]
南京罗迈美生物科技有限公司[email protected]
山东小野化学股份有限公司0539-6362799 20）
武汉研哲科技有限公司15527250409 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
上海晶石医药科技有限公司021-000000 · [email protected]
山东鸿图生物科技有限公司15966937598 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
石家庄渡世生物医药科技有限公司13102890206 18032066297
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
湖北源梦生物科技有限公司027-68897569 17740516530 · [email protected]
Additional notes
DefinitionChEBI: Trepibutone is an organic molecular entity.
Related reactions
4 records
Compound notes
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