[email protected]
CAS 874219-56-4 3-(BENZYLOXYCARBONYLAMINO)-5-NITROPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 874219-56-4

3-(BENZYLOXYCARBONYLAMINO)-5-NITROPHENYLBORONIC ACID

Product Availability

Choose a grade to view its available package options.

4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250216 10g Out of stock Inquiry
Batchno.20251013 1g In stock Shanghai, Wuhan Inquiry
Batchno.20260307 250mg In stock Shanghai Inquiry
Batchno.20260114 5g In stock Shanghai, Wuhan Inquiry
  • Product code: starshine_CAS874219-56-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

874219-56-4 / [3-nitro-5-(phenylmethoxycarbonylamino)phenyl]boronic acid

Standard CAS: 874219-56-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
874219-56-4
Multi CAS
No
Molecular Formula
BC14H13N2O6
Molecular Weight
316.080000
Exact Mass
316.086666
InChI
InChI=1S/C14H13BN2O6/c18-14(23-9-10-4-2-1-3-5-10)16-12-6-11(15(19)20)7-13(8-12)17(21)22/h1-8,19-20H,9H2,(H,16,18)
InChIKey
DNBCLFIDIDSVDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
83.17
TPSA
121.93

LogP / Solubility

WLOGP
1.02
MLOGP
0.91
XLogP3
1.02
Consensus LogP
0.98
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-3.92

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