CAS RN: 1020204-12-9
3-(Cyclopropylsulfonyl)phenylboronic 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.20251230 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1020204-12-9
- Purity/Analytical Methods: >99.0%
1020204-12-9 / (3-cyclopropylsulfonylphenyl)boronic acid
(3-(Cyclopropylsulfonyl)phenyl)boronic acid | 3-(CYCLOPROPYLSULFONYL)PHENYLBORONIC ACID | (3-cyclopropylsulfonylphenyl)boronic acid
Basic Information
CAS
1020204-12-9
Multi CAS
No
Molecular Formula
C9H11BO4S
Molecular Weight
226.060000
Exact Mass
226.047110
SMILES
B(C1=CC(=CC=C1)S(=O)(=O)C2CC2)(O)O
InChI
InChI=1S/C9H11BO4S/c11-10(12)7-2-1-3-9(6-7)15(13,14)8-4-5-8/h1-3,6,8,11-12H,4-5H2
InChIKey
GDGRCJSXOCMCCT-UHFFFAOYSA-N
Synonyms
(3-(Cyclopropylsulfonyl)phenyl)boronic acid
3-(CYCLOPROPYLSULFONYL)PHENYLBORONIC ACID
(3-cyclopropylsulfonylphenyl)boronic acid
MFCD11617318
[3-(Cyclopropanesulfonyl)phenyl]boronic acid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.48
TPSA
74.6
LogP / Solubility
WLOGP
-0.7
MLOGP
-0.61
XLogP3
-0.7
Consensus LogP
-0.67
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.59
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
1.5
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