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CAS 1082040-40-1 5-TrifluoroMethoxy-1H-indazole-3-carbaldehyde molecular structure lightbox
CAS RN: 1082040-40-1

5-TrifluoroMethoxy-1H-indazole-3-carbaldehyde

  • Product code: SSC-009415
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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 1082040-40-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1082040-40-1 / 5-(trifluoromethoxy)-2H-indazole-3-carbaldehyde

5-(trifluoromethoxy)-1H-indazole-3-carbaldehyde | 5-Trifluoromethoxy-1H-indazole-3-carbaldehyde | 5-(trifluoromethoxy)-2H-indazole-3-carbaldehyde

Standard CAS: 1082040-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082040-40-1
Multi CAS
No
Molecular Formula
C9H5F3N2O2
Molecular Weight
230.140000
Exact Mass
230.030312
SMILES
C1=CC2=NNC(=C2C=C1OC(F)(F)F)C=O
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)16-5-1-2-7-6(3-5)8(4-15)14-13-7/h1-4H,(H,13,14)
InChIKey
INGWPRMAFXVFSF-UHFFFAOYSA-N
Synonyms
5-(trifluoromethoxy)-1H-indazole-3-carbaldehyde 5-Trifluoromethoxy-1H-indazole-3-carbaldehyde 5-(trifluoromethoxy)-2H-indazole-3-carbaldehyde SCHEMBL12515196 MFCD11845440

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.16
TPSA
54.98

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
2.5
Consensus LogP
2.26
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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