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CAS 36701-89-0 2-[3-(TRIFLUOROMETHYL)PHENOXY]NICOTINIC ACID molecular structure lightbox
CAS RN: 36701-89-0

2-[3-(TRIFLUOROMETHYL)PHENOXY]NICOTINIC ACID

  • Product code: SSC-143931
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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 36701-89-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

36701-89-0 / 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid

Standard CAS: 36701-89-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36701-89-0
Multi CAS
Yes
Molecular Formula
C13F3H8NO3
Molecular Weight
283.200000
Exact Mass
283.045628
InChI
InChI=1S/C13H8F3NO3/c14-13(15,16)8-3-1-4-9(7-8)20-11-10(12(18)19)5-2-6-17-11/h1-7H,(H,18,19)
InChIKey
OBRGOFGSXWAVNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.71
TPSA
59.42

LogP / Solubility

WLOGP
3.59
MLOGP
3.17
XLogP3
3.1
Consensus LogP
3.29
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly 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)
-1.9

Drug-likeness / Medicinal Chemistry

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

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