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CAS 641-98-5 1,1′-Biphenyl, 4,4′-dinitro-2,2′-bis(trifluoromethyl) molecular structure lightbox
CAS RN: 641-98-5

1,1′-Biphenyl, 4,4′-dinitro-2,2′-bis(trifluoromethyl)

  • Product code: SSC-173877
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 641-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

641-98-5 / 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene

Standard CAS: 641-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
641-98-5
Multi CAS
No
Molecular Formula
C14F6H6N2O4
Molecular Weight
380.200000
Exact Mass
380.023176
InChI
InChI=1S/C14H6F6N2O4/c15-13(16,17)11-5-7(21(23)24)1-3-9(11)10-4-2-8(22(25)26)6-12(10)14(18,19)20/h1-6H
InChIKey
IQMVQGPUTBIFQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
75.19
TPSA
86.28

LogP / Solubility

WLOGP
5.21
MLOGP
4.6
XLogP3
5
Consensus LogP
4.94
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.81
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.34

Drug-likeness / Medicinal Chemistry

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

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