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CAS 1804885-73-1 5-Bromo-3-(difluoromethyl)-2-hydroxy-4-methylpyridine molecular structure lightbox
CAS RN: 1804885-73-1

5-Bromo-3-(difluoromethyl)-2-hydroxy-4-methylpyridine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250908 500mg Out of stock 5-7 business days Inquiry
  • Product code: LINB888150
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1804885-73-1 / 5-bromo-3-(difluoromethyl)-4-methyl-1H-pyridin-2-one

Standard CAS: 1804885-73-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1804885-73-1
Multi CAS
No
Molecular Formula
C7H6BrF2NO
Molecular Weight
238.030000
Exact Mass
236.960080
SMILES
CC1=C(C(=O)NC=C1Br)C(F)F
InChI
InChI=1S/C7H6BrF2NO/c1-3-4(8)2-11-7(12)5(3)6(9)10/h2,6H,1H3,(H,11,12)
InChIKey
YHFXNEOXQDHESF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.46
TPSA
32.86

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
1.2
Consensus LogP
1.89
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-2.48

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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