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CAS 1247612-70-9 6-Oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridine-3-carboxylic acid molecular structure lightbox
CAS RN: 1247612-70-9

6-Oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridine-3-carboxylic acid

  • Product code: SSC-028948
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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 1247612-70-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1247612-70-9 / 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid

Standard CAS: 1247612-70-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1247612-70-9
Multi CAS
No
Molecular Formula
C8H6F3NO3
Molecular Weight
221.130000
Exact Mass
221.029978
SMILES
C1=CC(=O)N(C=C1C(=O)O)CC(F)(F)F
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)4-12-3-5(7(14)15)1-2-6(12)13/h1-3H,4H2,(H,14,15)
InChIKey
ZZUYTXHBEZZMHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.72
TPSA
59.3

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
0.7
Consensus LogP
0.93
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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)
-3.28

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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