CAS RN: 29122-68-7
Atenolol
Product Availability
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5 package records5 with current stock1 grade group
- Product code: ICTA1414
- Purity/Analytical Methods: >98.0%(T)
29122-68-7 / 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
Basic Information
CAS
29122-68-7
Multi CAS
Yes
Molecular Formula
C14H22N2O3
Molecular Weight
266.340000
Exact Mass
266.163043
InChI
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
InChIKey
METKIMKYRPQLGS-UHFFFAOYSA-N
Physical Properties
Melting Point
158-160
146 - 148 °C
147 °C
Physical Description
Solid
Appearance
White, crystalline powder
Crystals from ethyl acetate
Colorless crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
73.98
TPSA
84.58
LogP / Solubility
WLOGP
0.45
MLOGP
0.41
XLogP3
0.2
Consensus LogP
0.35
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
