CAS RN: 1704121-11-8
(4-((4-ethylpiperazin-1-yl)sulfonyl)naphthalen-1-yl)boronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250502 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704121-11-8
- Purity/Analytical Methods: >99.0%
1704121-11-8 / [4-(4-ethylpiperazin-1-yl)sulfonylnaphthalen-1-yl]boronic acid
Basic Information
CAS
1704121-11-8
Multi CAS
No
Molecular Formula
C16H21BN2O4S
Molecular Weight
348.200000
Exact Mass
348.131509
SMILES
B(C1=CC=C(C2=CC=CC=C12)S(=O)(=O)N3CCN(CC3)CC)(O)O
InChI
InChI=1S/C16H21BN2O4S/c1-2-18-9-11-19(12-10-18)24(22,23)16-8-7-15(17(20)21)13-5-3-4-6-14(13)16/h3-8,20-21H,2,9-12H2,1H3
InChIKey
ZJCCYUKLQWWYTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
94.65
TPSA
81.08
LogP / Solubility
WLOGP
-0.15
MLOGP
-0.12
XLogP3
-0.15
Consensus LogP
-0.14
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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