Basic information
- CAS
91-82-7- Standard SMILES
Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1- InChIKey
WDYYVNNRTDZKAZ-UHFFFAOYSA-N- Molecular formula
- C20H22ClN
- Average molar mass
- 311.8 g/mol
- Monoisotopic mass
- 311.1440774
Overview
RN given refers to parent cpd without isomeric designation; structure
Names & identifiers
- Preferred name
- Pyrrobutamine
- IUPAC
- 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine
- English name
- Pyrrobutamine
- Molecular formula
- C20H22ClN
- Molecular weight
- 311.85
Names & synonyms
Pyrrobutamine91-82-7VE6KP18S8XPyrrolidine, 1-(4-(4-chlorophenyl)-3-phenyl-2-butenyl)-DTXSID90235441-(gamma-p-chlorobenzylcinnamyl)pyrrolidinepirrobutamineRefChem:177889DTXCID00809651202-101-71-(4-(4-chlorophenyl)-3-phenylbut-2-en-1-yl)pyrrolidinePyrrobutamine [BAN]
Show more names
PyronilPyrrobutamide1-[γ-(p-Chlorobenzyl)cinnaMyl]pyrrolidine1-[4-(4-Chlorophenyl)-3-phenyl-2-butenyl]pyrrolidine1-[3-(4-Chlorobenzyl)-3-phenyl-2-propenyl]pyrrolidine1-[4-(4-Chlorophenyl)-3-phenyl-2-buten-1-yl]pyrrolidine1-[(E)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidinePyrrolidine, 1-[4-(4-chlorophenyl)-3-phenyl-2-buten-1-yl]-
1-(4-(4-Chlorophenyl)-3-phenylbut-2-enyl)pyrrolidine1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidineUNII-VE6KP18S8XEINECS 202-101-7PYRROBUTAMINE [MI]SCHEMBL28346PYRROBUTAMINE [WHO-DD]1-(.GAMMA.-(P-CHLOROBENZYL)CINNAMYL)PYRROLIDINE
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 3.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 345
Experimental & physicochemical properties
Human DrugsPharmaceuticals
Physicochemical properties
- Melting point
- 48 · 48-49°
- Boiling point
- 0.3 · bp0.3 190-195°
- Density
- 25 · d25 1.1052
- refractive index
- 1.6 · 1.6000 (estimate)
- solubility
- Dichloromethane
- pka
- 8.77 · pKa 8.77(H2O t=25 c=0.002 to 0.01) (Uncertain)
- form
- Solid
- color
- White
- Water Solubility
- 271.3 mg/L · 271.3mg/L(37.5 ºC)
- FDA UNII
- 6 KP18S8X · VE6KP18S8X
- ATC code
- 6 AX08,R06AX58 · R06AX08,R06AX58
Chemistry & industry
Pharmacology
ATC Code
R - Respiratory system
QR - Respiratory system
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
UsesPyrrobutamine is an intermediate in the synthesis of Pyrrobutamine Hydrochloride (P997800), which is an antihistaminic.
UsesAntihistaminic.
Suppliers7 total
凯试(上海)科技有限公司021-50135380 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466105 15377573527 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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