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: 5g, 10g, 25g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
66003-63-2 / 12-ethoxy-12-oxododecanoic acid
Basic Information
CAS
66003-63-2
Multi CAS
Yes
Molecular Formula
C14H26O4
Molecular Weight
258.350000
Exact Mass
258.183109
InChI
InChI=1S/C14H26O4/c1-2-18-14(17)12-10-8-6-4-3-5-7-9-11-13(15)16/h2-12H2,1H3,(H,15,16)
InChIKey
VJOPNKODAZUCRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.44
TPSA
63.6
LogP / Solubility
WLOGP
3.54
MLOGP
3.12
XLogP3
3.9
Consensus LogP
3.52
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly 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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: SSC-135535
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