[email protected]
CAS 216394-04-6 TRANS-4-(BETA-NITROVINYL)BENZENEBORONIC ACID molecular structure lightbox
CAS RN: 216394-04-6

TRANS-4-(BETA-NITROVINYL)BENZENEBORONIC 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.20250528 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS216394-04-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

216394-04-6 / [4-[(E)-2-nitroethenyl]phenyl]boronic acid

Standard CAS: 216394-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216394-04-6
Multi CAS
No
Molecular Formula
C8H8BNO4
Molecular Weight
192.970000
Exact Mass
193.054638
SMILES
B(C1=CC=C(C=C1)/C=C/[N+](=O)[O-])(O)O
InChI
InChI=1S/C8H8BNO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6,11-12H/b6-5+
InChIKey
GMEGTAODWQPCOD-AATRIKPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.3
TPSA
83.6

LogP / Solubility

WLOGP
-0.39
MLOGP
-0.34
XLogP3
-0.39
Consensus LogP
-0.37
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very 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)
-4.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us