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CAS 1086392-22-4 7-Trifluoromethoxy-1H-indazole-3-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1086392-22-4

7-Trifluoromethoxy-1H-indazole-3-carboxylic acid methyl ester

  • Product code: SSC-009921
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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 1086392-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1086392-22-4 / methyl 7-(trifluoromethoxy)-2H-indazole-3-carboxylate

methyl 7-(trifluoromethoxy)-1H-indazole-3-carboxylate | 7-TRIFLUOROMETHOXY-1H-INDAZOLE-3-CARBOXYLIC ACID METHYL ESTER | MFCD11506094

Standard CAS: 1086392-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1086392-22-4
Multi CAS
No
Molecular Formula
C10H7F3N2O3
Molecular Weight
260.170000
Exact Mass
260.040877
SMILES
COC(=O)C1=C2C=CC=C(C2=NN1)OC(F)(F)F
InChI
InChI=1S/C10H7F3N2O3/c1-17-9(16)8-5-3-2-4-6(7(5)14-15-8)18-10(11,12)13/h2-4H,1H3,(H,14,15)
InChIKey
JUWDBDFQDYSPPI-UHFFFAOYSA-N
Synonyms
methyl 7-(trifluoromethoxy)-1H-indazole-3-carboxylate 7-TRIFLUOROMETHOXY-1H-INDAZOLE-3-CARBOXYLIC ACID METHYL ESTER MFCD11506094 methyl 7-(trifluoromethoxy)-2H-indazole-3-carboxylate C10H7F3N2O3

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.12
TPSA
64.21

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.9
Consensus LogP
2.38
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.71

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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