CAS RN: 1704080-61-4
(2-Methoxy-5-((4-Methylpiperazin-1-yl)sulfonyl)phenyl)boronic acid
- Product code: SSC-074975
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1704080-61-4 / [2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]boronic acid
Basic Information
CAS
1704080-61-4
Multi CAS
No
Molecular Formula
C12H19BN2O5S
Molecular Weight
314.170000
Exact Mass
314.110773
SMILES
B(C1=C(C=CC(=C1)S(=O)(=O)N2CCN(CC2)C)OC)(O)O
InChI
InChI=1S/C12H19BN2O5S/c1-14-5-7-15(8-6-14)21(18,19)10-3-4-12(20-2)11(9-10)13(16)17/h3-4,9,16-17H,5-8H2,1-2H3
InChIKey
BWDVJISMKUOJSU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
79.08
TPSA
90.31
LogP / Solubility
WLOGP
-1.69
MLOGP
-1.47
XLogP3
-1.69
Consensus LogP
-1.62
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.78
Class (SILICOS-IT)
Very 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)
-5.84
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
2.5
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