Basic information
- CAS
135381-77-0- Standard SMILES
O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2ccccc2)CC1- InChIKey
HQFSNUYUXXPVKL-UHFFFAOYSA-N- Molecular formula
- C29H30FN3O
- Average molar mass
- 455.6 g/mol
- Monoisotopic mass
- 455.23729075
Overview
an anti-asthmatic/anti-allergic agent; structure in first source
Names & identifiers
- Preferred name
- Flezelastine
- IUPAC
- 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylethyl)azepan-4-yl]phthalazin-1-one
- English name
- Flezelastine
- Molecular formula
- C29H30FN3O
- Molecular weight
- 455.57
Names & synonyms
Flezelastine135381-77-0flezelastina77K18757UKDTXSID90869845flezelastinumRefChem:140706DTXCID40817750Flezelastine [INN]4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylethyl)azepan-4-yl]phthalazin-1-oneUNII-77K18757UKAzelastine Impurity 37
Show more names
4-[(4-Fluorophenyl)methyl]-2-[hexahydro-1-(2-phenylethyl)-1H-azepin-4-yl]-1(2H)-phthalazinone1(2H)-Phthalazinone, 4-[(4-fluorophenyl)methyl]-2-[hexahydro-1-(2-phenylethyl)-1H-azepin-4-yl]-
SCHEMBL62291CHEMBL1742475SCHEMBL29687099Q272665884-(4-fluorobenzyl)-2-(1-phenethylazepan-4-yl)phthalazin-1(2H)-one(+-)-4-(p-Fluorobenzyl)-2-(hexahydro-1-phenethyl-1H-azepin-4-yl)-1(2H)-phthalazinone4-[(4-Fluorophenyl)methyl]-2-[1-(2-phenylethyl)azepan-4-yl]phthalazin-1(2H)-one(+)-4-((4-FLUOROPHENYL)METHYL)-2-(HEXAHYDRO-1-(2-PHENYLETHYL)-1H-AZEPIN-4-YL)-1(2H)-PHTHALAZINONE
Database identifiers
- CAS
135381-77-0、153408-34-5、153408-35-6- PubChem CID
- 60432
- DTXSID
DTXSID90869845
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 35.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 697
Physicochemical properties
- Boiling point
- 606.7 · 606.7±65.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 9.16 · 9.16±0.40(Predicted)
- FDA UNII
- 77 K18757UK · 77K18757UK
Chemistry & industry
Suppliers5 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
重庆卡兰医药有限公司[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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