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 | Hong Kong | Inquiry |
2093154-01-7 / tert-butyl N,N-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate
Basic Information
CAS
2093154-01-7
Multi CAS
No
Molecular Formula
C21H43NO10
Molecular Weight
469.600000
Exact Mass
469.288697
SMILES
CC(C)(C)OC(=O)N(CCOCCOCCOCCO)CCOCCOCCOCCO
InChI
InChI=1S/C21H43NO10/c1-21(2,3)32-20(25)22(4-8-26-12-16-30-18-14-28-10-6-23)5-9-27-13-17-31-19-15-29-11-7-24/h23-24H,4-19H2,1-3H3
InChIKey
KKRPLRNWLDABDZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.95
Rotatable bonds
22
H-bond acceptors
10
H-bond donors
2
Molar refractivity
116.89
TPSA
125.38
LogP / Solubility
WLOGP
0.31
MLOGP
0.3
XLogP3
-1.1
Consensus LogP
-0.16
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-5.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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