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CAS 1803997-29-6 3-Pyridinol, 4-(difluoromethyl)- molecular structure lightbox
CAS RN: 1803997-29-6

3-Pyridinol, 4-(difluoromethyl)-

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250425 100mg In stock Shanghai Inquiry
Batchno.20250910 1g In stock Shenzhen, Tianjin Inquiry
Batchno.20250523 250mg Out of stock Inquiry
  • Product code: starshine_CAS1803997-29-6
  • Purity/Analytical Methods: >99.0%
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1803997-29-6 / 4-(difluoromethyl)pyridin-3-ol

Standard CAS: 1803997-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1803997-29-6
Multi CAS
No
Molecular Formula
C6H5F2NO
Molecular Weight
145.110000
Exact Mass
145.033920
SMILES
C1=CN=CC(=C1C(F)F)O
InChI
InChI=1S/C6H5F2NO/c7-6(8)4-1-2-9-3-5(4)10/h1-3,6,10H
InChIKey
DXAPVRJHLUBRHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
30.86
TPSA
33.12

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.1
Consensus LogP
1.44
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
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)
-2.38

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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