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CAS 1052722-33-4 5-(trifluoromethoxy)pyridin-2-ol molecular structure lightbox
CAS RN: 1052722-33-4

5-(trifluoromethoxy)pyridin-2-ol

  • Product code: SSC-007032
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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: ＞97%
  • 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 1052722-33-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1052722-33-4 / 5-(trifluoromethoxy)-1H-pyridin-2-one

5-(Trifluoromethoxy)pyridin-2-ol | 5-(trifluoromethoxy)-1H-pyridin-2-one | MFCD25450567

Standard CAS: 1052722-33-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1052722-33-4
Multi CAS
No
Molecular Formula
C6H4F3NO2
Molecular Weight
179.100000
Exact Mass
179.019413
SMILES
C1=CC(=O)NC=C1OC(F)(F)F
InChI
InChI=1S/C6H4F3NO2/c7-6(8,9)12-4-1-2-5(11)10-3-4/h1-3H,(H,10,11)
InChIKey
ZCEMHHMTDMCTPA-UHFFFAOYSA-N
Synonyms
5-(Trifluoromethoxy)pyridin-2-ol 5-(trifluoromethoxy)-1H-pyridin-2-one MFCD25450567 5-(trifluoromethoxy)-1,2-dihydropyridin-2-one 5-(Trifluoromethoxy)pyridin-2(1H)-one

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.75
TPSA
42.09

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.1
Consensus LogP
1.16
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

Drug-likeness / Medicinal Chemistry

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

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