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CAS 672-42-4 2-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE molecular structure lightbox
CAS RN: 672-42-4

2-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE

  • Product code: SSC-176835
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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: 1g
  • Available purity: ≥97%
  • 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 672-42-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

672-42-4 / 2-(trifluoromethyl)pyrimidin-4-amine

Standard CAS: 672-42-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
672-42-4
Multi CAS
Yes
Molecular Formula
C5F3H4N3
Molecular Weight
163.100000
Exact Mass
163.035732
InChI
InChI=1S/C5H4F3N3/c6-5(7,8)4-10-2-1-3(9)11-4/h1-2H,(H2,9,10,11)
InChIKey
XJHPDOAHPIXTPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
31.45
TPSA
51.8

LogP / Solubility

WLOGP
1.08
MLOGP
0.94
XLogP3
0.8
Consensus LogP
0.94
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
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)
-2.95

Drug-likeness / Medicinal Chemistry

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

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