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: 0.1g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
2100306-86-1 / tert-butyl N,N-bis[2-(2-prop-2-ynoxyethoxy)ethyl]carbamate
Basic Information
CAS
2100306-86-1
Multi CAS
No
Molecular Formula
C19H31NO6
Molecular Weight
369.500000
Exact Mass
369.215138
SMILES
CC(C)(C)OC(=O)N(CCOCCOCC#C)CCOCCOCC#C
InChI
InChI=1S/C19H31NO6/c1-6-10-22-14-16-24-12-8-20(18(21)26-19(3,4)5)9-13-25-17-15-23-11-7-2/h1-2H,8-17H2,3-5H3
InChIKey
NSGYNRBYZCGGOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.74
Rotatable bonds
14
H-bond acceptors
6
Molar refractivity
98.75
TPSA
66.46
LogP / Solubility
WLOGP
1.56
MLOGP
1.39
XLogP3
0.7
Consensus LogP
1.22
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.03
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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