Pafenolol

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Basic information

CAS: 178968-79-1
Standard SMILES: CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1
InChIKey: PKWZWSXSCKVUJB-UHFFFAOYSA-N
Molecular formula: C18H31N3O3
Average molar mass: 337.5 g/mol
Monoisotopic mass: 337.23654186

Overview

structure given in first source

Names & identifiers

Preferred name: Pafenolol
IUPAC: 1-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-3-propan-2-ylurea
English name: Pafenolol
Molecular formula: C18H31N3O3
Molecular weight: 337.46

Names & synonyms

Pafenolol75949-61-0Pafenololum5AEP5YJ9MZRefChem:928491Pafenolol [INN]Pafenolol, (+)-Pafenolol, (-)-E6X8CBK4RRQW8T7NK8X6CHEMBL1523711-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-3-propan-2-ylurea

Show more names

H-138/03rac-(R*)-1-(Isopropylamino)-3-[4-[2-(3-isopropylureido)ethyl]phenoxy]-2-propanolUrea, N-[2-[4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]ethyl]-N'-(1-methylethyl)-

(+)-N-(2-(4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethyl)-N'-(1-methylethyl)urea(-)-N-(2-(4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethyl)-N'-(1-methylethyl)urea178968-79-1178968-84-8Urea, N-(2-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethyl)-N'-(1-methylethyl)-, (+)-Urea, N-(2-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethyl)-N'-(1-methylethyl)-, (-)-Pafenololum [INN-Latin]UNII-5AEP5YJ9MZ

Database identifiers

CAS: 178968-79-1、178968-84-8、75949-61-0
PubChem CID: 71144
DTXSID: DTXSID20868386
ChEMBL: CHEMBL152371
UNII: 5AEP5YJ9MZ、E6X8CBK4RR、QW8T7NK8X6

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 82.6 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Rotatable bonds: 10
Heavy atoms: 24
Formal charge: 0
Complexity: 342

Physicochemical properties

Boiling point: 551.3 · 551.3±50.0 °C(Predicted)
Density: 1.064 · 1.064±0.06 g/cm3(Predicted)
pka: 13.9 · 13.90±0.20(Predicted)
FDA UNII: 5 AEP5YJ9MZ · 5AEP5YJ9MZ

Chemistry & industry

Applications · 1 item

UsesPafenolol is a selectively oral-active β1 adrenergic receptor (β1-adrenergic receptor) antagonist that effectively lowers blood pressure. Pharmacokinetic studies in rats indicate that the absorption of Pafenolol is influenced by gastrointestinal contents, with food intake reducing the bioavailability of Pafenolol in rats. Pafenolol can be used in research related to cardiovascular diseases and asthma[1].

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Compound notes

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