CAS RN: 833474-07-0
4-Morpholinecarboxylic acid, 3-ethynyl-, 1,1-dimethylethyl ester
- Product code: SSC-191221
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: 0.1g, 0.25g, 1g
- Available purity: >95%
- 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.
833474-07-0 / tert-butyl 3-ethynylmorpholine-4-carboxylate
Basic Information
CAS
833474-07-0
Multi CAS
No
Molecular Formula
C11H17NO3
Molecular Weight
211.260000
Exact Mass
211.120843
InChI
InChI=1S/C11H17NO3/c1-5-9-8-14-7-6-12(9)10(13)15-11(2,3)4/h1,9H,6-8H2,2-4H3
InChIKey
UCNLYXLRSYTFSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.38
TPSA
38.77
LogP / Solubility
WLOGP
1.26
MLOGP
1.11
XLogP3
0.9
Consensus LogP
1.09
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately 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)
-3.12
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
2
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