CAS RN: 98903-90-3
Esmolol Impurity 2 HCl
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250508 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS98903-90-3
- Purity/Analytical Methods: >99.0%
98903-90-3 / methyl 3-[4-[2-hydroxy-3-[[2-hydroxy-3-[4-(3-methoxy-3-oxopropyl)phenoxy]propyl]-propan-2-ylamino]propoxy]phenyl]propanoate
Basic Information
CAS
98903-90-3
Multi CAS
No
Molecular Formula
C29H41NO8
Molecular Weight
531.600000
Exact Mass
531.283217
InChI
InChI=1S/C29H41NO8/c1-21(2)30(17-24(31)19-37-26-11-5-22(6-12-26)9-15-28(33)35-3)18-25(32)20-38-27-13-7-23(8-14-27)10-16-29(34)36-4/h5-8,11-14,21,24-25,31-32H,9-10,15-20H2,1-4H3
InChIKey
ZPHQCQDKITXUPP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
17
H-bond acceptors
9
H-bond donors
2
Molar refractivity
143.27
TPSA
114.76
LogP / Solubility
WLOGP
2.79
MLOGP
2.49
XLogP3
3.3
Consensus LogP
2.86
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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