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CAS 42576-02-3 Bifenox molecular structure lightbox
CAS RN: 42576-02-3

Bifenox

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260603 100mg In stock Chengdu Inquiry
Batchno.20250125 1g In stock Tianjin Inquiry
Batchno.20260125 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260101 5g Out of stock Inquiry
  • Product code: starshine_CAS42576-02-3
  • Purity/Analytical Methods: >99.0%
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42576-02-3 / methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

Standard CAS: 42576-02-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
42576-02-3
Multi CAS
No
Molecular Formula
C14H9CL2NO5
Molecular Weight
342.100000
Exact Mass
340.985778
InChI
InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3
InChIKey
SUSRORUBZHMPCO-UHFFFAOYSA-N

Physical Properties

Melting Point
85 °C
Density
1.155 g/ml
Physical Description
Yellowish tan solid; [Merck Index] Yellow crystalline solid
Appearance
Solid Yellow tan crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
80.97
TPSA
78.67

LogP / Solubility

WLOGP
4.48
MLOGP
3.96
XLogP3
4.5
Consensus LogP
4.31
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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