CAS RN: 1704067-46-8
(3,5-diMethyl-4-(Morpholinosulfonyl)phenyl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250401 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1704067-46-8
- Purity/Analytical Methods: >99.0%
1704067-46-8 / (3,5-dimethyl-4-morpholin-4-ylsulfonylphenyl)boronic acid
Basic Information
CAS
1704067-46-8
Multi CAS
No
Molecular Formula
C12H18BNO5S
Molecular Weight
299.160000
Exact Mass
299.099874
SMILES
B(C1=CC(=C(C(=C1)C)S(=O)(=O)N2CCOCC2)C)(O)O
InChI
InChI=1S/C12H18BNO5S/c1-9-7-11(13(15)16)8-10(2)12(9)20(17,18)14-3-5-19-6-4-14/h7-8,15-16H,3-6H2,1-2H3
InChIKey
DPWCNHDAUCGNNQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.32
TPSA
87.07
LogP / Solubility
WLOGP
-1
MLOGP
-0.86
XLogP3
-1
Consensus LogP
-0.95
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
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)
-5.25
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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