CAS RN: 1217501-54-6
4-(N,N-Diethylsulfamoyl)-2-methylphenylboronic 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.20260501 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1217501-54-6
- Purity/Analytical Methods: >99.0%
1217501-54-6 / [4-(diethylsulfamoyl)-2-methylphenyl]boronic acid
Basic Information
CAS
1217501-54-6
Multi CAS
No
Molecular Formula
C11H18BNO4S
Molecular Weight
271.150000
Exact Mass
271.104959
SMILES
B(C1=C(C=C(C=C1)S(=O)(=O)N(CC)CC)C)(O)O
InChI
InChI=1S/C11H18BNO4S/c1-4-13(5-2)18(16,17)10-6-7-11(12(14)15)9(3)8-10/h6-8,14-15H,4-5H2,1-3H3
InChIKey
VBGGYOPYJVELPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.11
TPSA
77.84
LogP / Solubility
WLOGP
-0.29
MLOGP
-0.25
XLogP3
-0.29
Consensus LogP
-0.28
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-4.58
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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