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CAS 1029714-84-8 6-(4-bromo-3-fluorophenyl)-1,2,4-triazin-3-amine molecular structure lightbox
CAS RN: 1029714-84-8

6-(4-bromo-3-fluorophenyl)-1,2,4-triazin-3-amine

  • Product code: SSC-004330
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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, 5g
  • 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 1029714-84-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1029714-84-8 / 6-(4-bromo-3-fluorophenyl)-1,2,4-triazin-3-amine

6-(4-bromo-3-fluorophenyl)-1,2,4-triazin-3-amine | 3-Amino-6-(4-bromo-3-fluorophenyl)-1,2,4-triazine | MFCD28401861

Standard CAS: 1029714-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1029714-84-8
Multi CAS
No
Molecular Formula
C9H6BrFN4
Molecular Weight
269.070000
Exact Mass
267.975990
SMILES
C1=CC(=C(C=C1C2=CN=C(N=N2)N)F)Br
InChI
InChI=1S/C9H6BrFN4/c10-6-2-1-5(3-7(6)11)8-4-13-9(12)15-14-8/h1-4H,(H2,12,13,15)
InChIKey
SSJJUCPZNBJWOS-UHFFFAOYSA-N
Synonyms
6-(4-bromo-3-fluorophenyl)-1,2,4-triazin-3-amine 3-Amino-6-(4-bromo-3-fluorophenyl)-1,2,4-triazine MFCD28401861 SCHEMBL1427190 SCHEMBL31276683

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.33
TPSA
64.69

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
1.3
Consensus LogP
1.7
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

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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