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CAS 1001413-01-9 1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid molecular structure lightbox
CAS RN: 1001413-01-9

1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

  • Product code: SSC-000534
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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: 5g
  • 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 1001413-01-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1001413-01-9 / 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid

1-(3,4-DIFLUOROBENZYL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXYLIC ACID | MFCD11111121 | 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid

Standard CAS: 1001413-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001413-01-9
Multi CAS
No
Molecular Formula
C13H9F2NO3
Molecular Weight
265.210000
Exact Mass
265.055049
SMILES
C1=CN(C(=O)C(=C1)C(=O)O)CC2=CC(=C(C=C2)F)F
InChI
InChI=1S/C13H9F2NO3/c14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19/h1-6H,7H2,(H,18,19)
InChIKey
CQQJYSYNXKUWPX-UHFFFAOYSA-N
Synonyms
1-(3,4-DIFLUOROBENZYL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXYLIC ACID MFCD11111121 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid 3-Pyridinecarboxylic acid, 1-[(3,4-difluorophenyl)methyl]-1,2-dihydro-2-oxo- 1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylicacid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.12
TPSA
59.3

LogP / Solubility

WLOGP
1.87
MLOGP
1.66
XLogP3
2.4
Consensus LogP
1.98
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

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

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