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CAS 1784018-72-9 5-bromo-1-methyl-3-(trifluoromethyl)-1H-indazole molecular structure lightbox
CAS RN: 1784018-72-9

5-bromo-1-methyl-3-(trifluoromethyl)-1H-indazole

  • Product code: SSC-078988
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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 1784018-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1784018-72-9 / 5-bromo-1-methyl-3-(trifluoromethyl)indazole

Standard CAS: 1784018-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1784018-72-9
Multi CAS
No
Molecular Formula
C9H6BrF3N2
Molecular Weight
279.060000
Exact Mass
277.966650
SMILES
CN1C2=C(C=C(C=C2)Br)C(=N1)C(F)(F)F
InChI
InChI=1S/C9H6BrF3N2/c1-15-7-3-2-5(10)4-6(7)8(14-15)9(11,12)13/h2-4H,1H3
InChIKey
DYNSPTCEBYUTFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
53.42
TPSA
17.82

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
3.2
Consensus LogP
3.17
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

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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