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CAS 54887-54-6 ANISOLE-D8 molecular structure lightbox
CAS RN: 54887-54-6

ANISOLE-D8

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250910 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS54887-54-6
  • Purity/Analytical Methods: >99.0%
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54887-54-6 / 1,2,3,4,5-pentadeuterio-6-(trideuteriomethoxy)benzene

Standard CAS: 54887-54-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54887-54-6
Multi CAS
Yes
Molecular Formula
C7H8O
Molecular Weight
116.190000
Exact Mass
116.107729
InChI
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D
InChIKey
RDOXTESZEPMUJZ-JGUCLWPXSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
32.99
TPSA
9.23

LogP / Solubility

WLOGP
1.7
MLOGP
1.48
XLogP3
2.1
Consensus LogP
1.76
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

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

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