[email protected]
CAS 88071-90-3 Benzoic acid, 3-(bromomethyl)-4-nitro-, methyl ester molecular structure lightbox
CAS RN: 88071-90-3

Benzoic acid, 3-(bromomethyl)-4-nitro-, methyl ester

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260623 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS88071-90-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

88071-90-3 / methyl 3-(bromomethyl)-4-nitrobenzoate

Standard CAS: 88071-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88071-90-3
Multi CAS
No
Molecular Formula
BC9H8O4Rn
Molecular Weight
274.070000
Exact Mass
272.963670
InChI
InChI=1S/C9H8BrNO4/c1-15-9(12)6-2-3-8(11(13)14)7(4-6)5-10/h2-4H,5H2,1H3
InChIKey
FMYMKUZFDVJUIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
57.07
TPSA
69.44

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

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