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CAS 1227580-92-8 2-Hydroxy-6-(trifluoromethyl)isonicotinic acid molecular structure lightbox
CAS RN: 1227580-92-8

2-Hydroxy-6-(trifluoromethyl)isonicotinic acid

  • Product code: SSC-026086
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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 1227580-92-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

1227580-92-8 / 2-oxo-6-(trifluoromethyl)-1H-pyridine-4-carboxylic acid

Standard CAS: 1227580-92-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227580-92-8
Multi CAS
No
Molecular Formula
C7H4F3NO3
Molecular Weight
207.110000
Exact Mass
207.014327
SMILES
C1=C(C=C(NC1=O)C(F)(F)F)C(=O)O
InChI
InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-3(6(13)14)2-5(12)11-4/h1-2H,(H,11,12)(H,13,14)
InChIKey
IZJDOWWJHSGCBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.02
TPSA
70.16

LogP / Solubility

WLOGP
1.09
MLOGP
0.96
XLogP3
0.3
Consensus LogP
0.78
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
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)
-3.21

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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