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CAS 1823954-38-6 4-Pyrimidinamine, 5-bromo-2-chloro-6-(trifluoromethyl)- molecular structure lightbox
CAS RN: 1823954-38-6

4-Pyrimidinamine, 5-bromo-2-chloro-6-(trifluoromethyl)-

  • Product code: SSC-084049
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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 1823954-38-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1823954-38-6 / 5-bromo-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine

Standard CAS: 1823954-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823954-38-6
Multi CAS
No
Molecular Formula
C5H2BrClF3N3
Molecular Weight
276.440000
Exact Mass
274.907270
SMILES
C1(=C(N=C(N=C1N)Cl)C(F)(F)F)Br
InChI
InChI=1S/C5H2BrClF3N3/c6-1-2(5(8,9)10)12-4(7)13-3(1)11/h(H2,11,12,13)
InChIKey
ACYVWFSEAJZYCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.16
TPSA
51.8

LogP / Solubility

WLOGP
2.49
MLOGP
2.2
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

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

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