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: 100g
- Available purity: ≥95%
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2051-49-2 / hexanoyl hexanoate
Basic Information
CAS
2051-49-2
Multi CAS
No
Molecular Formula
C12H22O3
Molecular Weight
214.300000
Exact Mass
214.156895
SMILES
CCCCCC(=O)OC(=O)CCCCC
InChI
InChI=1S/C12H22O3/c1-3-5-7-9-11(13)15-12(14)10-8-6-4-2/h3-10H2,1-2H3
InChIKey
PKHMTIRCAFTBDS-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear slightly yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.83
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
59.38
TPSA
43.37
LogP / Solubility
WLOGP
3.22
MLOGP
2.83
XLogP3
3.7
Consensus LogP
3.25
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.68
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)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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(+)-trans-1,2-Cyclohexanedicarboxylic Anhydride
- CAS RN: 71749-03-6
- Product Code: SSC-181312
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