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CAS 1799612-50-2 5-Bromo-3-chloro-4-methylpyridin-2-ol molecular structure lightbox
CAS RN: 1799612-50-2

5-Bromo-3-chloro-4-methylpyridin-2-ol

  • Product code: SSC-080317
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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 1799612-50-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1799612-50-2 / 5-bromo-3-chloro-4-methyl-1H-pyridin-2-one

Standard CAS: 1799612-50-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799612-50-2
Multi CAS
No
Molecular Formula
C6H5BrClNO
Molecular Weight
222.470000
Exact Mass
220.924300
SMILES
CC1=C(C(=O)NC=C1Br)Cl
InChI
InChI=1S/C6H5BrClNO/c1-3-4(7)2-9-6(10)5(3)8/h2H,1H3,(H,9,10)
InChIKey
FLWGHKMBQUIJST-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.51
TPSA
32.86

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
1.4
Consensus LogP
1.78
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.59

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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