Basic information
- CAS
36507-48-9- Standard SMILES
CC(C)(C)NCC(O)COc1ccccc1C1CCCC1- InChIKey
KQXKVJAGOJTNJS-UHFFFAOYSA-N- Molecular formula
- C18H29NO2
- Average molar mass
- 291.4 g/mol
- Monoisotopic mass
- 291.21982917
Overview
See also: Penbutolol Sulfate (annotation moved to); Penbutolol (annotation moved to).
Names & identifiers
- Preferred name
- (+-)-Penbutolol
- IUPAC
- 1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol
- English name
- 1-(tert-butylamino)-3-(o-cyclopentylphenoxy)propan-2-ol
- Molecular formula
- C18H29NO2
- Molecular weight
- 291.42836
Names & synonyms
(+-)-PenbutololRefChem:390769rac Penbutolol36507-48-91-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol112160-87-91-(2-Cyclopentylphenoxy)-3-[(1,1-dimethylethyl)amino]-2-propanol1-(tert-Butylamino)-3-(o-cyclopentylphenoxy)propan-2-ol(S)-Penbutolol;(-)-Isopenbutololrac-Penbutolol; 2-Propanol, 1-(2-cyclopentylphenoxy)-3-[(1,1-dimethylethyl)amino]-; (+/-)-Isopenbutolol; (+/-)-Penbutolol(+/-)-Penbutolol(+/-)-Isopenbutolol
Show more names
Penbutolol(±)-Penbutololrac Penbutolol-d9Penbutolol Solution, 100ppm2-Propanol, 1-(2-cyclopentylphenoxy)-3-[(1,1-dimethylethyl)amino]-2-Propanol, 1-(2-cyclopentylphenoxy)-3-[(1,1-dimethylethyl)amino]- (9CI)
PENBUTOLOL(-)Penbutolol EP impurity APrestwick0_001043Prestwick1_001043Prestwick2_001043Prestwick3_001043Penbutolol, (+/-)-3JET4HND2G
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 294
Experimental & physicochemical properties
DrugsPharmaceuticals
Physicochemical properties
- Melting point
- 55 · 55-75°C
- Boiling point
- 438.2 · 438.2±40.0 °C(Predicted)
- Density
- 1.03 · 1.030±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Acetone (Slightly), Chloroform (Slightly), Methanol
- form
- Solid
- pka
- 13.9 · 13.90±0.20(Predicted)
- color
- White to Off-White
- FDA UNII
- 78 W62V43DY · 78W62V43DY
- ATC code
- 7 AA23 · C07AA23
Chemistry & industry
Applications
UsesLabelled Penbutolol (P220500). A β-adrenoceptor antagonist. Antihypertensive.
Suppliers27 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
江苏智芯廷科技有限公司18221391031 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海艾梯西生物科技有限公司18721763493 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
百盛HK进出口有限公司+86-18068513926
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
天津阿尔塔科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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