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CAS 51685-57-5 2,2,4-TRIMETHYLPENTANE-D18 molecular structure lightbox
CAS RN: 51685-57-5

2,2,4-TRIMETHYLPENTANE-D18

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250902 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS51685-57-5
  • Purity/Analytical Methods: >99.0%
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51685-57-5 / 1,1,1,2,3,3,5,5,5-nonadeuterio-2,4,4-tris(trideuteriomethyl)pentane

Standard CAS: 51685-57-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51685-57-5
Multi CAS
Yes
Molecular Formula
C8H18
Molecular Weight
132.340000
Exact Mass
132.253832
InChI
InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3/i1D3,2D3,3D3,4D3,5D3,6D2,7D
InChIKey
NHTMVDHEPJAVLT-FKVAJJEHSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
Molar refractivity
38.91
TPSA
0.0000

LogP / Solubility

WLOGP
3.08
MLOGP
2.7
XLogP3
3.8
Consensus LogP
3.19
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.23

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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