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CAS 1072951-57-5 5-BROMO-2-(TRIFLUOROMETHYL)PYRIDIN-4-YLBORONIC ACID molecular structure lightbox
CAS RN: 1072951-57-5

5-BROMO-2-(TRIFLUOROMETHYL)PYRIDIN-4-YLBORONIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-008809
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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 1072951-57-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1072951-57-5 / [5-bromo-2-(trifluoromethyl)-4-pyridinyl]boronic acid

5-Bromo-2-trifluoromethylpyridine-4-boronic acid | [5-bromo-2-(trifluoromethyl)pyridin-4-yl]boronic acid | MFCD11504859

Standard CAS: 1072951-57-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072951-57-5
Multi CAS
No
Molecular Formula
C6H4BBrF3NO2
Molecular Weight
269.810000
Exact Mass
268.947060
SMILES
B(C1=CC(=NC=C1Br)C(F)(F)F)(O)O
InChI
InChI=1S/C6H4BBrF3NO2/c8-4-2-12-5(6(9,10)11)1-3(4)7(13)14/h1-2,13-14H
InChIKey
OBSKOYIEHGFTFF-UHFFFAOYSA-N
Synonyms
5-Bromo-2-trifluoromethylpyridine-4-boronic acid [5-bromo-2-(trifluoromethyl)pyridin-4-yl]boronic acid MFCD11504859 5-bromo-2-(trifluoromethyl)pyridine-4-boronic acid [5-bromo-2-(trifluoromethyl)-4-pyridyl]boronic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.76
TPSA
53.35

LogP / Solubility

WLOGP
0.54
MLOGP
0.49
XLogP3
0.54
Consensus LogP
0.52
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.98
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)
-3.98

Drug-likeness / Medicinal Chemistry

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

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