Basic information
- CAS
153-87-7- Standard SMILES
COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC- InChIKey
XCWPUUGSGHNIDZ-UHFFFAOYSA-N- Molecular formula
- C23H29N3O2
- Average molar mass
- 379.5 g/mol
- Monoisotopic mass
- 379.22597718
Names & identifiers
- Preferred name
- Oxypertine
- IUPAC
- 5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole
- English name
- oxypertine
- Molecular formula
- C23H29N3O2
- Molecular weight
- 379.5
Names & synonyms
oxypertine153-87-7ForitOxipertinaOxypertinum5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indoleWIN-18501-25JGL4G25R7WIN 18,501-2DTXSID201651851H-Indole, 5,6-dimethoxy-2-methyl-3-(2-(4-phenyl-1-piperazinyl)ethyl)-WIN-185012
Show more names
IntegrinOpertilWin18501Win-18501Win 18501WIN 18501-2Equipertine5,6-dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-Indole
5,6-Dimethoxy-2-methyl-3-(2-(4-phenyl-1-piperazinyl)ethyl)indole5,6-Dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]indole5,6-dimethoxy-2-methyl-3-(2-(4-phenylpiperazin-1-yl)ethyl)-1H-indole1H-Indole, 5,6-dimethoxy-2-methyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]-RefChem:857849DTXCID8087676N05AE01205-818-3
Database identifiers
- CAS
153-87-7- PubChem CID
- 4640
- DTXSID
DTXSID20165185- ChEMBL
CHEMBL2107011- ChEBI
CHEBI:31952- UNII
- 5JGL4G25R7
- EC Number
- 205-818-3
- Nikkaji
- J2.556I
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 40.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 476
Experimental & physicochemical properties
Kovats Retention Index2355
Physicochemical properties
- Melting point
- 139 · 139-141 °C(Solv: methanol (67-56-1))
- Boiling point
- 507.34 °C · 507.34°C (rough estimate)
- Density
- 1.1315 · 1.1315 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- pka
- 17.79 · 17.79±0.30(Predicted)
- form
- Solid
- color
- Off-white to light brown
- FDA UNII
- 5 JGL4G25R7 · 5JGL4G25R7
- ATC code
- 5 AE01 · N05AE01
- RIDADR
- 3249 · 3249
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- Toxicity
- 50 oral · LD50 oral in rat: 1gm/kg
Safety & regulation
Safety data
- ridadr
- 3249
- Toxicity
- LD50 oral in rat: 1gm/kg
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system；N05 - Psycholeptics；N05A - Antipsychotics；N05AE - Indole derivatives；N05AE01 - Oxypertine
QN - Nervous system；QN05 - Psycholeptics；QN05A - Antipsychotics；QN05AE - Indole derivatives；QN05AE01 - Oxypertine
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
UsesAntidepressant.
Upstream & downstream products
Upstream raw materials
Suppliers9 total
上海一研生物科技有限公司021-69985186 13611928337 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
北京百普赛斯生物科技股份有限公司13121935750 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
武汉佰乐博生物技术有限公司027-65279366 18108604356 · [email protected]
Hefei Hirisun Pharmatech Co., Ltd+8615056975894 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
Additional notes
DefinitionChEBI: Oxypertine is an organic molecular entity.
Related reactions
1 records
Compound notes
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