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CAS 81161-17-3 Esmolol hydrochloride molecular structure lightbox
CAS RN: 81161-17-3

Esmolol hydrochloride

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Batchno.20250707 1ml In stock Inquiry
  • Product code: LINE831926
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81161-17-3 / methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride

Standard CAS: 81161-17-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
81161-17-3
Multi CAS
Yes
Molecular Formula
C16H26CLNO4
Molecular Weight
331.800000
Exact Mass
331.155036
InChI
InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H
InChIKey
GEKNCWBANDDJJL-UHFFFAOYSA-N

Physical Properties

Melting Point
85-86 °C
Appearance
White or off-white crystalline powder Crystals from methanol-ether
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
88.67
TPSA
67.79

LogP / Solubility

WLOGP
1.95
MLOGP
1.73
XLogP3
1.95
Consensus LogP
1.88
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

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

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