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CAS 1597448-02-6 2,2′-((((4-amino-6-bromo-1,3-phenylene)bis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethan-1-ol) molecular structure lightbox
CAS RN: 1597448-02-6

2,2′-((((4-amino-6-bromo-1,3-phenylene)bis(oxy))bis(ethane-2,1-diyl))bis(oxy))bis(ethan-1-ol)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250729 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1597448-02-6
  • Purity/Analytical Methods: >99.0%
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1597448-02-6 / 2-[2-[2-amino-4-bromo-5-[2-(2-hydroxyethoxy)ethoxy]phenoxy]ethoxy]ethanol

Standard CAS: 1597448-02-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1597448-02-6
Multi CAS
No
Molecular Formula
C14H22BrNO6
Molecular Weight
380.230000
Exact Mass
379.063050
SMILES
C1=C(C(=CC(=C1Br)OCCOCCO)OCCOCCO)N
InChI
InChI=1S/C14H22BrNO6/c15-11-9-12(16)14(22-8-6-20-4-2-18)10-13(11)21-7-5-19-3-1-17/h9-10,17-18H,1-8,16H2
InChIKey
RYAGLCZXLKCLRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
3
Molar refractivity
85.35
TPSA
103.4

LogP / Solubility

WLOGP
0.81
MLOGP
0.73
XLogP3
0.2
Consensus LogP
0.58
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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)
-4.47

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
2.5

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