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CAS 3739-67-1 Bisphenol A bisallyl ether molecular structure lightbox
CAS RN: 3739-67-1

Bisphenol A bisallyl ether

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10 package records9 with current stock3 grade groups
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Batchno.20250228 100g In stock Inquiry
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  • Product code: starshine_CAS3739-67-1
  • Purity/Analytical Methods: >99.0%
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3739-67-1 / 1-prop-2-enoxy-4-[2-(4-prop-2-enoxyphenyl)propan-2-yl]benzene

Standard CAS: 3739-67-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3739-67-1
Multi CAS
Yes
Molecular Formula
C21H24O2
Molecular Weight
308.400000
Exact Mass
308.177630
InChI
InChI=1S/C21H24O2/c1-5-15-22-19-11-7-17(8-12-19)21(3,4)18-9-13-20(14-10-18)23-16-6-2/h5-14H,1-2,15-16H2,3-4H3
InChIKey
SCZZNWQQCGSWSZ-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
96.4
TPSA
18.46

LogP / Solubility

WLOGP
5.14
MLOGP
4.54
XLogP3
5.9
Consensus LogP
5.19
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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