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CAS 913835-97-9 4-(N-BUTYL-N-(4-METHOXYBENZYL)SULFAMOYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 913835-97-9

4-(N-BUTYL-N-(4-METHOXYBENZYL)SULFAMOYL)PHENYLBORONIC ACID

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250625 1g In stock Shenzhen Inquiry
Batchno.20260625 250mg Out of stock Inquiry
Batchno.20250904 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
Batchno.20260308 5g Out of stock Inquiry
  • Product code: starshine_CAS913835-97-9
  • Purity/Analytical Methods: >99.0%
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913835-97-9 / [4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]boronic acid

Standard CAS: 913835-97-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
913835-97-9
Multi CAS
Yes
Molecular Formula
BC18H24NO5S
Molecular Weight
377.300000
Exact Mass
377.146824
InChI
InChI=1S/C18H24BNO5S/c1-3-4-13-20(14-15-5-9-17(25-2)10-6-15)26(23,24)18-11-7-16(8-12-18)19(21)22/h5-12,21-22H,3-4,13-14H2,1-2H3
InChIKey
RODHNOCSWOOPDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
101.77
TPSA
87.07

LogP / Solubility

WLOGP
1.37
MLOGP
1.22
XLogP3
1.37
Consensus LogP
1.32
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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