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CAS 127022-54-2 9-[(2-Propen-1-yloxy)methyl]anthracene molecular structure lightbox
CAS RN: 127022-54-2

9-[(2-Propen-1-yloxy)methyl]anthracene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251228 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS127022-54-2
  • Purity/Analytical Methods: >99.0%
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127022-54-2 / 9-(prop-2-enoxymethyl)anthracene

Standard CAS: 127022-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127022-54-2
Multi CAS
No
Molecular Formula
C18H16O
Molecular Weight
248.300000
Exact Mass
248.120115
SMILES
C=CCOCC1=C2C=CC=CC2=CC3=CC=CC=C31
InChI
InChI=1S/C18H16O/c1-2-11-19-13-18-16-9-5-3-7-14(16)12-15-8-4-6-10-17(15)18/h2-10,12H,1,11,13H2
InChIKey
DUMZDYWKSLUHCY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
14
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
81.31
TPSA
9.23

LogP / Solubility

WLOGP
4.7
MLOGP
4.14
XLogP3
5
Consensus LogP
4.61
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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