CAS RN: 149716-79-0
(S)-N-Boc-pyrrolidin-2-ylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260212 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS149716-79-0
- Purity/Analytical Methods: >99.0%
149716-79-0 / [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]boronic acid
Basic Information
CAS
149716-79-0
Multi CAS
No
Molecular Formula
C9H18BNO4
Molecular Weight
215.060000
Exact Mass
215.132888
SMILES
B([C@H]1CCCN1C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C9H18BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h7,13-14H,4-6H2,1-3H3/t7-/m1/s1
InChIKey
UIIUYLRUCQCTST-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.15
TPSA
70
LogP / Solubility
WLOGP
0.4
MLOGP
0.35
XLogP3
0.4
Consensus LogP
0.38
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
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)
-3.75
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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