Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 0.1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2231845-67-1 / tert-butyl 2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate
Basic Information
CAS
2231845-67-1
Multi CAS
No
Molecular Formula
C16H33NO7
Molecular Weight
351.440000
Exact Mass
351.225702
SMILES
CC(C)(C)OC(=O)COCCOCCOCCOCCOCCN
InChI
InChI=1S/C16H33NO7/c1-16(2,3)24-15(18)14-23-13-12-22-11-10-21-9-8-20-7-6-19-5-4-17/h4-14,17H2,1-3H3
InChIKey
INWLYQCQCAPBSZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
1
Molar refractivity
88.99
TPSA
98.47
LogP / Solubility
WLOGP
0.37
MLOGP
0.34
XLogP3
-0.5
Consensus LogP
0.07
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-4.17
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)
-4.6
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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