Basic information
- CAS
85175-67-3- Standard SMILES
COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC- InChIKey
KEDQCFRVSHYKLR-UHFFFAOYSA-N- Molecular formula
- C26H36N2O5
- Average molar mass
- 456.6 g/mol
- Monoisotopic mass
- 456.26242225
Overview
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is a benzazepine.
Names & identifiers
- Preferred name
- Zatebradine
- IUPAC
- 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
- English name
- Zatebradine
- Molecular formula
- C26H36N2O5
- Molecular weight
- 456.58
Names & synonyms
Zatebradine85175-67-3ZatebradinaZatebradinumUL-FS493-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-oneTV27RY5876DTXSID10484133-(3-(2-(3,4-dimethoxyphenyl)ethyl-methylamino)propyl)-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-oneRefChem:195873DTXCID9028386Zatebradine [INN]
Show more names
UL-FS-49 free baseUL-FS-49CL free baseZatebradine (UL-FS-492H-3-Benzazepin-2-one, 3-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-
CHEMBL69679MFCD008670143-(3-((3,4-Dimethoxyphenethyl)(methyl)amino)propyl)-7,8-dimethoxy-4,5-dihydro-1H-benzo[d]azepin-2(3H)-oneUL-FS-49 (free base);UL-FS-49CL (free base)Zatebradinum [INN-Latin]Zatebradina [INN-Spanish]C26H36N2O5Zatabradine
Database identifiers
- CAS
85175-67-3
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 60.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 591
Physicochemical properties
- Boiling point
- 612.5 · 612.5±55.0 °C(Predicted)
- Density
- 1.115 · 1.115±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 50 mg/mL · DMSO : ≥ 50 mg/mL (109.51 mM)
- pka
- 8.99 · 8.99±0.50(Predicted)
- form
- Oil
- color
- Light brown to brown
- FDA UNII
- 27 RY5876 · TV27RY5876
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE).
Upstream & downstream products
Upstream raw materials
Suppliers24 total
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
InvivoChem中国13549236410 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海肯恩化学科技有限公司13120367189;18621755571 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
风咏生物（AbMole）021-10000000 13000000000 · [email protected]
Related reactions
4 records
Compound notes
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