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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
178671-69-7 / [3-(2-cyanoacetyl)oxy-2,2-bis[(2-cyanoacetyl)oxymethyl]propyl] 2-cyanoacetate
Basic Information
CAS
178671-69-7
Multi CAS
No
Molecular Formula
C17H16N4O8
Molecular Weight
404.300000
Exact Mass
404.096813
SMILES
C(C#N)C(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N
InChI
InChI=1S/C17H16N4O8/c18-5-1-13(22)26-9-17(10-27-14(23)2-6-19,11-28-15(24)3-7-20)12-29-16(25)4-8-21/h1-4,9-12H2
InChIKey
HTQAGAJZBGSZIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.53
Rotatable bonds
12
H-bond acceptors
12
Molar refractivity
87.19
TPSA
200.36
LogP / Solubility
WLOGP
-0.2
MLOGP
-0.15
XLogP3
-0.5
Consensus LogP
-0.28
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
-
-
rel-(8R,8’R)-diMethyl-(7S,7’R)-bis(3,4-Methylenedioxyphenyl)tetrahydro-furan
- CAS RN: 178740-32-4
- Product Code: starshine_CAS178740-32-4
- Purity/Analytical method: >99.0%
-
