CAS RN: 1313617-69-4
2-Methyl-3-(methylsulfonyl)phenylboronic Acid
- Product code: SSC-038168
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1313617-69-4 / (2-methyl-3-methylsulfonylphenyl)boronic acid
Basic Information
CAS
1313617-69-4
Multi CAS
No
Molecular Formula
C8H11BO4S
Molecular Weight
214.050000
Exact Mass
214.047110
SMILES
B(C1=C(C(=CC=C1)S(=O)(=O)C)C)(O)O
InChI
InChI=1S/C8H11BO4S/c1-6-7(9(10)11)4-3-5-8(6)14(2,12)13/h3-5,10-11H,1-2H3
InChIKey
QOMZNEHQVPYMTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.11
TPSA
74.6
LogP / Solubility
WLOGP
-0.92
MLOGP
-0.81
XLogP3
-0.92
Consensus LogP
-0.88
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.53
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)
-4.68
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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