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CAS 72956-09-3 Carvedilol molecular structure lightbox
CAS RN: 72956-09-3

Carvedilol

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Batchno.20250715 1g In stock Inquiry
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  • Product code: ICTC2260
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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72956-09-3 / 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

Standard CAS: 72956-09-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
72956-09-3
Multi CAS
Yes
Molecular Formula
C24H26N2O4
Molecular Weight
406.500000
Exact Mass
406.189257
InChI
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
InChIKey
OGHNVEJMJSYVRP-UHFFFAOYSA-N

Physical Properties

Melting Point
114-115 °C 114 - 115 °C
Physical Description
Solid
Appearance
Colorless crystals from ethyl acetate
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
19
Fraction Csp3
0.25
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
3
Molar refractivity
118.67
TPSA
75.74

LogP / Solubility

WLOGP
3.74
MLOGP
3.31
XLogP3
4.2
Consensus LogP
3.75
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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