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CAS 1864059-55-1 2-[4-(Trifluoromethoxy)phenyl]pyrimidine-4-carboxylic Acid molecular structure lightbox
CAS RN: 1864059-55-1

2-[4-(Trifluoromethoxy)phenyl]pyrimidine-4-carboxylic Acid

  • Product code: SSC-086493
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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: 0.25g, 1g
  • 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 1864059-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1864059-55-1 / 2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylic acid

Standard CAS: 1864059-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1864059-55-1
Multi CAS
No
Molecular Formula
C12H7F3N2O3
Molecular Weight
284.190000
Exact Mass
284.040877
SMILES
C1=CC(=CC=C1C2=NC=CC(=N2)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C12H7F3N2O3/c13-12(14,15)20-8-3-1-7(2-4-8)10-16-6-5-9(17-10)11(18)19/h1-6H,(H,18,19)
InChIKey
USKFPADFTYNZFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.11
TPSA
72.31

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
2.9
Consensus LogP
2.69
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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