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CAS 175785-41-8 2-Methyl-5-(trifluoroMethyl)benzoxazole molecular structure lightbox
CAS RN: 175785-41-8

2-Methyl-5-(trifluoroMethyl)benzoxazole

  • Product code: SSC-077080
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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: 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 175785-41-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

175785-41-8 / 2-methyl-5-(trifluoromethyl)-1,3-benzoxazole

Standard CAS: 175785-41-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175785-41-8
Multi CAS
No
Molecular Formula
C9H6F3NO
Molecular Weight
201.140000
Exact Mass
201.040148
SMILES
CC1=NC2=C(O1)C=CC(=C2)C(F)(F)F
InChI
InChI=1S/C9H6F3NO/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5/h2-4H,1H3
InChIKey
SAEYCFGBSOYYAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
43.75
TPSA
26.03

LogP / Solubility

WLOGP
3.16
MLOGP
2.78
XLogP3
3
Consensus LogP
2.98
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-1.71

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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