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CAS 1374258-59-9 3-(trifluoromethyl)-1H-indazole-5-carboxylic acid molecular structure lightbox
CAS RN: 1374258-59-9

3-(trifluoromethyl)-1H-indazole-5-carboxylic acid

  • Product code: SSC-046974
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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 1374258-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1374258-59-9 / 3-(trifluoromethyl)-2H-indazole-5-carboxylic acid

Standard CAS: 1374258-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374258-59-9
Multi CAS
No
Molecular Formula
C9H5F3N2O2
Molecular Weight
230.140000
Exact Mass
230.030312
SMILES
C1=CC2=NNC(=C2C=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)7-5-3-4(8(15)16)1-2-6(5)13-14-7/h1-3H,(H,13,14)(H,15,16)
InChIKey
FHKPNGNKOMYRKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.05
TPSA
65.98

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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
Leadlikeness
No
Synthetic Accessibility
1.5

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