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CAS 20844-69-3 5-(trifluoromethyl)-1,3-benzoxazol-2-amine molecular structure lightbox
CAS RN: 20844-69-3

5-(trifluoromethyl)-1,3-benzoxazol-2-amine

  • Product code: SSC-097982
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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 20844-69-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

20844-69-3 / 5-(trifluoromethyl)-1,3-benzoxazol-2-amine

Standard CAS: 20844-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20844-69-3
Multi CAS
No
Molecular Formula
C8H5F3N2O
Molecular Weight
202.130000
Exact Mass
202.035397
SMILES
C1=CC2=C(C=C1C(F)(F)F)N=C(O2)N
InChI
InChI=1S/C8H5F3N2O/c9-8(10,11)4-1-2-6-5(3-4)13-7(12)14-6/h1-3H,(H2,12,13)
InChIKey
JTDXQCUQIUYDDA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.42
TPSA
52.05

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.4
Consensus LogP
2.32
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.23

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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