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CAS 66722-44-9 Bisoprolol molecular structure lightbox
CAS RN: 66722-44-9

Bisoprolol

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Batchno.20251104 100mg In stock Inquiry
Batchno.20260605 25mg In stock Inquiry
  • Product code: starshine_CAS66722-44-9
  • Purity/Analytical Methods: >99.0%
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66722-44-9 / 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol

Standard CAS: 66722-44-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
66722-44-9
Multi CAS
Yes
Molecular Formula
C18H31NO4
Molecular Weight
325.400000
Exact Mass
325.225308
InChI
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
InChIKey
VHYCDWMUTMEGQY-UHFFFAOYSA-N

Physical Properties

Melting Point
100-103 100 °C
Boiling Point
445.0±45.0
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
2
Molar refractivity
91.83
TPSA
59.95

LogP / Solubility

WLOGP
2.37
MLOGP
2.1
XLogP3
1.9
Consensus LogP
2.12
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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