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CAS 149771-17-5 4-(Trifluoromethyl)-2-(methylthio)pyrimidine-5-carboxylic acid molecular structure lightbox
CAS RN: 149771-17-5

4-(Trifluoromethyl)-2-(methylthio)pyrimidine-5-carboxylic acid

  • Product code: SSC-059711
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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
  • 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 149771-17-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

149771-17-5 / 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

Standard CAS: 149771-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149771-17-5
Multi CAS
No
Molecular Formula
C7H5F3N2O2S
Molecular Weight
238.190000
Exact Mass
238.002383
SMILES
CSC1=NC=C(C(=N1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C7H5F3N2O2S/c1-15-6-11-2-3(5(13)14)4(12-6)7(8,9)10/h2H,1H3,(H,13,14)
InChIKey
ZKPUESBDOBYRQN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.77
TPSA
63.08

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.5
Consensus LogP
1.7
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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