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CAS 101558-72-9 4-[2-(2-BROMOPHENOXY)ETHYL]MORPHOLINE molecular structure lightbox
CAS RN: 101558-72-9

4-[2-(2-BROMOPHENOXY)ETHYL]MORPHOLINE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260131 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS101558-72-9
  • Purity/Analytical Methods: >99.0%
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101558-72-9 / 4-[2-(2-bromophenoxy)ethyl]morpholine

4-[2-(2-bromophenoxy)ethyl]morpholine | 4-(2-(2-bromophenoxy)ethyl)morpholine | Morpholine, 4-[2-(2-bromophenoxy)ethyl]-

Standard CAS: 101558-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101558-72-9
Multi CAS
No
Molecular Formula
C12H16BrNO2
Molecular Weight
286.160000
Exact Mass
285.036440
SMILES
C1COCCN1CCOC2=CC=CC=C2Br
InChI
InChI=1S/C12H16BrNO2/c13-11-3-1-2-4-12(11)16-10-7-14-5-8-15-9-6-14/h1-4H,5-10H2
InChIKey
MPHOIECXJQINLZ-UHFFFAOYSA-N
Synonyms
4-[2-(2-bromophenoxy)ethyl]morpholine 4-(2-(2-bromophenoxy)ethyl)morpholine Morpholine, 4-[2-(2-bromophenoxy)ethyl]- Morpholine,4-[2-(2-bromophenoxy)ethyl]- MFCD01308474

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
66.9
TPSA
21.7

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
2.2
Consensus LogP
2.09
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly 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)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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