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CAS 1781830-29-2 5-Bromo-2-methyl-4-trifluoromethyl-pyrimidine molecular structure lightbox
CAS RN: 1781830-29-2

5-Bromo-2-methyl-4-trifluoromethyl-pyrimidine

  • Product code: SSC-078489
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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: ≥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 1781830-29-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1781830-29-2 / 5-bromo-2-methyl-4-(trifluoromethyl)pyrimidine

Standard CAS: 1781830-29-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1781830-29-2
Multi CAS
No
Molecular Formula
C6H4BrF3N2
Molecular Weight
241.010000
Exact Mass
239.951000
SMILES
CC1=NC=C(C(=N1)C(F)(F)F)Br
InChI
InChI=1S/C6H4BrF3N2/c1-3-11-2-4(7)5(12-3)6(8,9)10/h2H,1H3
InChIKey
QBQQCGIZPGZWPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
39.47
TPSA
25.78

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.2
Consensus LogP
2.34
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.37

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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