CAS RN: 813433-76-0
(S)-N-Boc-Morpholine-3-acetic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS813433-76-0
- Purity/Analytical Methods: >99.0%
813433-76-0 / tert-butyl (3R)-3-(2-hydroxyethyl)morpholine-4-carboxylate
Basic Information
CAS
813433-76-0
Multi CAS
Yes
Molecular Formula
C11H21NO4
Molecular Weight
231.290000
Exact Mass
231.147058
InChI
InChI=1S/C11H21NO4/c1-11(2,3)16-10(14)12-5-7-15-8-9(12)4-6-13/h9,13H,4-8H2,1-3H3/t9-/m0/s1
InChIKey
ISQYKHGGGYDEKA-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.25
TPSA
59
LogP / Solubility
WLOGP
1
MLOGP
0.89
XLogP3
0.5
Consensus LogP
0.8
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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