[email protected]
CAS 7244-78-2 1-Butoxy-4-nitrobenzene molecular structure lightbox
CAS RN: 7244-78-2

1-Butoxy-4-nitrobenzene

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250702 5g / 10g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTB1162
  • Purity/Analytical Methods: >99.0%(GC)
GET A QUOTE

7244-78-2 / 1-butoxy-4-nitrobenzene

Standard CAS: 7244-78-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7244-78-2
Multi CAS
Yes
Molecular Formula
C10H13NO3
Molecular Weight
195.210000
Exact Mass
195.089543
InChI
InChI=1S/C10H13NO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3
InChIKey
XCCDVVZINDJESR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
53.5
TPSA
52.37

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
3.5
Consensus LogP
2.9
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-1.94

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