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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
869310-84-9 / tert-butyl N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbamate
Basic Information
CAS
869310-84-9
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
InChI
InChI=1S/C12H21NO4/c1-5-7-15-9-10-16-8-6-13-11(14)17-12(2,3)4/h1H,6-10H2,2-4H3,(H,13,14)
InChIKey
WBOOWEAGRWGHMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.71
TPSA
56.79
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
0.7
Consensus LogP
0.97
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-3.37
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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