Basic information
- CAS
2511244-97-4- Standard SMILES
COc1cc2c(cc1OC)CC(=O)N(CCC[N+](C)([O-])C[C@H]1Cc3cc(OC)c(OC)cc31)CC2- InChIKey
GJZRGCOPHQZQGJ-QYWNIODHSA-N- Molecular formula
- C27H36N2O6
- Average molar mass
- 484.6 g/mol
- Monoisotopic mass
- 484.25733687
Names & identifiers
- Preferred name
- Ivabradine N-Oxide
- IUPAC
- N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-(7,8-dimethoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)-N-methylpropan-1-amine oxide
- English name
- 3-(7,8-dimethoxy-2-oxo-1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)-N-(((S)-3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl)-N-methylpropan-1-amine oxide
- Molecular formula
- C27H36N2O6
- Molecular weight
- 484.59
Names & synonyms
Ivabradine N-Oxide2511244-97-43-(7,8-Dimethoxy-2-oxo-1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)-N-(((S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl)-N-methylpropan-1-amine OxideZN8VKE98DH3-(7,8-dimethoxy-2-oxo-4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-N-(((S)-3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl)-N-methylpropan-1-amine oxideN-OXIDE ANALOG OF IVABRADINE HYDROCHLORIDE2H-3-Benzazepin-2-one, 3-[3-[[[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methyloxidoamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-3-[3-[[[(7S)-3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methyloxidoamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-oneIvabradin N-oxideIvabradine N-oxide (Mixture of Diastereomers)3-(7,8-dimethoxy-2-oxo-1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)-N-(((S)-3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl)-N-methylpropan-1-amine oxide
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 709
Physicochemical properties
- storage temp.
- -10 to · -10 to -25°C
- pka
- 4.62 · 4.62±0.50(Predicted)
- Major Application
- pharmaceutical small molecule
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 8 · GHS08,GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H361d-H373-H411
- Precautionary statements
- 202 · P202-P260-P264-P273-P301+P312-P308+P313
- target organs
- Heart
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Repr. 2STOT RE 2
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
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS07,GHS09
- Storage Class
- 11 - Combustible Solids
- target organs
- Heart
- Hazard statements
- H302-H361d-H373-H411
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Repr. 2STOT RE 2
- Precautionary statements
- P202-P260-P264-P273-P301+P312-P308+P313
Chemistry & industry
Applications
Uses3-(7,8-Dimethoxy-2-oxo-1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)-N-(((S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl)-N-methylpropan-1-amine Oxide can be useful in modeling of chromatographic retention of the selected antiarrhythmics and structurally related compounds in the hydrophilic interactions under the TLC and HPLC conditions.
Suppliers18 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
北京康派森医药科技有限公司010-010-52878169 15801002657 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
常州翔龙医药科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…