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CAS 138551-10-7 1,4-Bis(10-undecenyloxy)benzene molecular structure lightbox
CAS RN: 138551-10-7

1,4-Bis(10-undecenyloxy)benzene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250531 200mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: ICTB3575
  • Purity/Analytical Methods: >97.0%(HPLC)
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138551-10-7 / 1,4-bis(undec-10-enoxy)benzene

Standard CAS: 138551-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138551-10-7
Multi CAS
No
Molecular Formula
C28H46O2
Molecular Weight
414.700000
Exact Mass
414.349781
SMILES
C=CCCCCCCCCCOC1=CC=C(C=C1)OCCCCCCCCCC=C
InChI
InChI=1S/C28H46O2/c1-3-5-7-9-11-13-15-17-19-25-29-27-21-23-28(24-22-27)30-26-20-18-16-14-12-10-8-6-4-2/h3-4,21-24H,1-2,5-20,25-26H2
InChIKey
WCFSIYFISCSTNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
22
H-bond acceptors
2
Molar refractivity
131.7
TPSA
18.46

LogP / Solubility

WLOGP
9.06
MLOGP
8
XLogP3
10.9
Consensus LogP
9.32
Log S (ESOL)
-6.81
Class (ESOL)
Insoluble
Log S (Ali)
-9.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.18

Drug-likeness / Medicinal Chemistry

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

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