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CAS 1211537-52-8 2-Bromo-3-hydroxy-5-trifluoromethylpyridine molecular structure lightbox
CAS RN: 1211537-52-8

2-Bromo-3-hydroxy-5-trifluoromethylpyridine

  • Product code: SSC-022712
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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: 1g
  • 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 1211537-52-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1211537-52-8 / 2-bromo-5-(trifluoromethyl)pyridin-3-ol

2-Bromo-5-(trifluoromethyl)pyridin-3-ol | MFCD16610033 | 2-Bromo-3-hydroxy-5-trifluoromethylpyridine

Standard CAS: 1211537-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211537-52-8
Multi CAS
No
Molecular Formula
C6H3BrF3NO
Molecular Weight
241.990000
Exact Mass
240.935010
SMILES
C1=C(C=NC(=C1O)Br)C(F)(F)F
InChI
InChI=1S/C6H3BrF3NO/c7-5-4(12)1-3(2-11-5)6(8,9)10/h1-2,12H
InChIKey
MOQSHFMHUSEYPV-UHFFFAOYSA-N
Synonyms
2-Bromo-5-(trifluoromethyl)pyridin-3-ol MFCD16610033 2-Bromo-3-hydroxy-5-trifluoromethylpyridine 2-bromo-3-hydroxy-5-(trifluoromethyl)pyridine SCHEMBL23746896

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.6
TPSA
33.12

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
2.4
Consensus LogP
2.41
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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