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CAS 1129458-32-7 1-Difluoromethyl-2-Oxo-1,2-Dihydro-Pyridine-3-Carboxylic Acid molecular structure lightbox
CAS RN: 1129458-32-7

1-Difluoromethyl-2-Oxo-1,2-Dihydro-Pyridine-3-Carboxylic Acid

  • Product code: SSC-013209
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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 1129458-32-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1129458-32-7 / 1-(difluoromethyl)-2-oxopyridine-3-carboxylic acid

1-Difluoromethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid | 1-(difluoromethyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid | MFCD18791579

Standard CAS: 1129458-32-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1129458-32-7
Multi CAS
No
Molecular Formula
C7H5F2NO3
Molecular Weight
189.120000
Exact Mass
189.023749
SMILES
C1=CN(C(=O)C(=C1)C(=O)O)C(F)F
InChI
InChI=1S/C7H5F2NO3/c8-7(9)10-3-1-2-4(5(10)11)6(12)13/h1-3,7H,(H,12,13)
InChIKey
QQASNCBWNOWEGS-UHFFFAOYSA-N
Synonyms
1-Difluoromethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid 1-(difluoromethyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid MFCD18791579 1-(difluoromethyl)-2-oxopyridine-3-carboxylic acid SCHEMBL1944076

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.91
TPSA
59.3

LogP / Solubility

WLOGP
0.94
MLOGP
0.83
XLogP3
1.6
Consensus LogP
1.12
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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