![CAS 125995-13-3 tert-Butyl 2-[(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b3702-jpgcontextbwfzdgvyfhjvb3r8mjkzntl8aw1hz2uvanblz3xoyzavagqylzg5mjg5odazmdm5mdivqjm3mdiuanbnfgviyjyxythingviytgxzji4ngrlnmm2mzrimme4nwmyzjiwodg1odm1ytuzytvkymfmndziyzixztnjzwe2njq.jpeg)
CAS RN: 125995-13-3
tert-Butyl 2-[(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-031386
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: 1g, 5g, 10g, 25g
- Available purity: ≥98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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125995-13-3 / tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Basic Information
CAS
125995-13-3
Multi CAS
No
Molecular Formula
C14H27NO4
Molecular Weight
273.370000
Exact Mass
273.194008
SMILES
CC1(O[C@@H](C[C@@H](O1)CC(=O)OC(C)(C)C)CCN)C
InChI
InChI=1S/C14H27NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6-9,15H2,1-5H3/t10-,11-/m1/s1
InChIKey
HWSHVKNLMBMKSR-GHMZBOCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.93
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.58
TPSA
70.78
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
1.1
Consensus LogP
1.61
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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