[email protected]
CAS 1803997-98-9 2-(Difluoromethyl)pyridine-3-carboxamide molecular structure lightbox
CAS RN: 1803997-98-9

2-(Difluoromethyl)pyridine-3-carboxamide

Product Availability

Choose a grade to view its available package options.

3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250906 100mg Out of stock Inquiry
Batchno.20250610 1g Out of stock Inquiry
Batchno.20250926 250mg In stock Shanghai, Tianjin Inquiry
  • Product code: starshine_CAS1803997-98-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1803997-98-9 / 2-(difluoromethyl)pyridine-3-carboxamide

Standard CAS: 1803997-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1803997-98-9
Multi CAS
No
Molecular Formula
C7H6F2N2O
Molecular Weight
172.130000
Exact Mass
172.044819
SMILES
C1=CC(=C(N=C1)C(F)F)C(=O)N
InChI
InChI=1S/C7H6F2N2O/c8-6(9)5-4(7(10)12)2-1-3-11-5/h1-3,6H,(H2,10,12)
InChIKey
PILIHOOIKRRDRD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.71
TPSA
55.98

LogP / Solubility

WLOGP
1.12
MLOGP
0.98
XLogP3
0.4
Consensus LogP
0.83
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
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)
-2.98

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us