CAS RN: 1704097-52-8
(4-(N,N-diMethylsulfaMoyl)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.20250422 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704097-52-8
- Purity/Analytical Methods: >99.0%
1704097-52-8 / [4-(dimethylsulfamoyl)naphthalen-1-yl]boronic acid
Basic Information
CAS
1704097-52-8
Multi CAS
No
Molecular Formula
C12H14BNO4S
Molecular Weight
279.120000
Exact Mass
279.073659
SMILES
B(C1=CC=C(C2=CC=CC=C12)S(=O)(=O)N(C)C)(O)O
InChI
InChI=1S/C12H14BNO4S/c1-14(2)19(17,18)12-8-7-11(13(15)16)9-5-3-4-6-10(9)12/h3-8,15-16H,1-2H3
InChIKey
JWCNBOSPYQYQAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.65
TPSA
77.84
LogP / Solubility
WLOGP
-0.23
MLOGP
-0.19
XLogP3
-0.23
Consensus LogP
-0.22
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-4.59
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
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