CAS RN: 596793-30-5
(3S,4S)-N-Cbz-3,4-dihydroxypyrrolidine
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS596793-30-5
- Purity/Analytical Methods: >99.0%
596793-30-5 / benzyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
Basic Information
CAS
596793-30-5
Multi CAS
Yes
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
InChI
InChI=1S/C12H15NO4/c14-10-6-13(7-11(10)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2/t10-,11-/m0/s1
InChIKey
OSDPRBVIIIGHPO-QWRGUYRKSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.21
TPSA
70
LogP / Solubility
WLOGP
0.36
MLOGP
0.32
XLogP3
0.2
Consensus LogP
0.29
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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