CAS RN: 1311484-50-0
1-(p-Toluenesulfonyl)pyrrole-2-boronic acid MIDA ester
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250910 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1311484-50-0
- Purity/Analytical Methods: >99.0%
1311484-50-0 / 6-methyl-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione
Basic Information
CAS
1311484-50-0
Multi CAS
No
Molecular Formula
C16H17BN2O6S
Molecular Weight
376.200000
Exact Mass
376.090038
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CN2S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C16H17BN2O6S/c1-12-5-7-13(8-6-12)26(22,23)19-9-3-4-14(19)17-24-15(20)10-18(2)11-16(21)25-17/h3-9H,10-11H2,1-2H3
InChIKey
HLSJWIMKWDEIJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
8
Molar refractivity
93.26
TPSA
94.91
LogP / Solubility
WLOGP
-0.24
MLOGP
-0.19
XLogP3
-0.24
Consensus LogP
-0.22
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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