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CAS 69974-55-6 OCTANOIC-D15 ACID molecular structure lightbox
CAS RN: 69974-55-6

OCTANOIC-D15 ACID

  • Product code: SSC-179737
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 69974-55-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

69974-55-6 / 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecadeuteriooctanoic acid

Standard CAS: 69974-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69974-55-6
Multi CAS
No
Molecular Formula
C8H16O2
Molecular Weight
159.300000
Exact Mass
159.209181
InChI
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2
InChIKey
WWZKQHOCKIZLMA-PMELWRBQSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.01
TPSA
37.3

LogP / Solubility

WLOGP
2.43
MLOGP
2.13
XLogP3
3
Consensus LogP
2.52
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
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)
-1.87

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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