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CAS 1808959-38-7 Bis(3-trifluoromethylphenyl)(3-carboxyphenyl)phosphine molecular structure lightbox
CAS RN: 1808959-38-7

Bis(3-trifluoromethylphenyl)(3-carboxyphenyl)phosphine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260625 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1808959-38-7
  • Purity/Analytical Methods: >99.0%
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1808959-38-7 / 3-bis[3-(trifluoromethyl)phenyl]phosphanylbenzoic acid

Standard CAS: 1808959-38-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1808959-38-7
Multi CAS
No
Molecular Formula
C21H13F6O2P
Molecular Weight
442.300000
Exact Mass
442.055736
SMILES
C1=CC(=CC(=C1)P(C2=CC=CC(=C2)C(F)(F)F)C3=CC=CC(=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C21H13F6O2P/c22-20(23,24)14-5-2-8-17(11-14)30(16-7-1-4-13(10-16)19(28)29)18-9-3-6-15(12-18)21(25,26)27/h1-12H,(H,28,29)
InChIKey
VRIGWWPLYWSZDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
102.11
TPSA
37.3

LogP / Solubility

WLOGP
5.18
MLOGP
4.59
XLogP3
5.9
Consensus LogP
5.22
Log S (ESOL)
-6.03
Class (ESOL)
Insoluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
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
Yes
Log Kp (skin permeation)
-1.74

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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