[email protected]
CAS 871332-84-2 3-[METHOXY(METHYL)CARBAMOYL]-5-NITROPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 871332-84-2

3-[METHOXY(METHYL)CARBAMOYL]-5-NITROPHENYLBORONIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260121 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS871332-84-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

871332-84-2 / [3-[methoxy(methyl)carbamoyl]-5-nitrophenyl]boronic acid

Standard CAS: 871332-84-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
871332-84-2
Multi CAS
No
Molecular Formula
BC9H11N2O6
Molecular Weight
254.010000
Exact Mass
254.071016
InChI
InChI=1S/C9H11BN2O6/c1-11(18-2)9(13)6-3-7(10(14)15)5-8(4-6)12(16)17/h3-5,14-15H,1-2H3
InChIKey
RJGIEMNJBJFOMQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
62.02
TPSA
113.14

LogP / Solubility

WLOGP
-1.09
MLOGP
-0.95
XLogP3
-1.09
Consensus LogP
-1.04
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-5.04

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

Customers Also Viewed

Get In Touch

Contact Us