[email protected]
CAS 727396-17-0 Boronic acid, [3-[[[(2,4-dimethoxyphenyl)methyl]amino]carbonyl]phenyl]- (9CI) molecular structure lightbox
CAS RN: 727396-17-0

Boronic acid, [3-[[[(2,4-dimethoxyphenyl)methyl]amino]carbonyl]phenyl]- (9CI)

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260411 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: LINB907367
GET A QUOTE

727396-17-0 / [3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]boronic acid

Standard CAS: 727396-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
727396-17-0
Multi CAS
No
Molecular Formula
BC16H18NO5
Molecular Weight
315.100000
Exact Mass
315.127803
InChI
InChI=1S/C16H18BNO5/c1-22-14-7-6-12(15(9-14)23-2)10-18-16(19)11-4-3-5-13(8-11)17(20)21/h3-9,20-21H,10H2,1-2H3,(H,18,19)
InChIKey
NTASUCWONUQWHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
86.98
TPSA
88.02

LogP / Solubility

WLOGP
0.31
MLOGP
0.29
XLogP3
0.31
Consensus LogP
0.3
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-4.42

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

Customers Also Viewed

Get In Touch

Contact Us