CAS RN: 1704095-35-1
(5-(N,N-diethylsulfaMoyl)-2-Methoxyphenyl)boronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250111 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704095-35-1
- Purity/Analytical Methods: >99.0%
1704095-35-1 / [5-(diethylsulfamoyl)-2-methoxyphenyl]boronic acid
Basic Information
CAS
1704095-35-1
Multi CAS
No
Molecular Formula
C11H18BNO5S
Molecular Weight
287.150000
Exact Mass
287.099874
SMILES
B(C1=C(C=CC(=C1)S(=O)(=O)N(CC)CC)OC)(O)O
InChI
InChI=1S/C11H18BNO5S/c1-4-13(5-2)19(16,17)9-6-7-11(18-3)10(8-9)12(14)15/h6-8,14-15H,4-5H2,1-3H3
InChIKey
BVUMZSLKWCXUAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
72.93
TPSA
87.07
LogP / Solubility
WLOGP
-0.59
MLOGP
-0.51
XLogP3
-0.59
Consensus LogP
-0.56
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-4.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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