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CAS 1072946-55-4 2-Methoxy-5-(trifluoromethyl)pyridin-3-ylboronic acid molecular structure lightbox
CAS RN: 1072946-55-4

2-Methoxy-5-(trifluoromethyl)pyridin-3-ylboronic acid

  • Product code: SSC-008795
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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 1072946-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1072946-55-4 / [2-methoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid

2-Methoxy-5-trifluoromethylpyridine-3-boronic acid | (2-Methoxy-5-(trifluoromethyl)pyridin-3-yl)boronic acid | 2-Methoxy-5-(trifluoromethyl)pyridin-3-ylboronic acid

Standard CAS: 1072946-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072946-55-4
Multi CAS
No
Molecular Formula
C7H7BF3NO3
Molecular Weight
220.940000
Exact Mass
221.047108
SMILES
B(C1=CC(=CN=C1OC)C(F)(F)F)(O)O
InChI
InChI=1S/C7H7BF3NO3/c1-15-6-5(8(13)14)2-4(3-12-6)7(9,10)11/h2-3,13-14H,1H3
InChIKey
ZXQVVERDCVTXAI-UHFFFAOYSA-N
Synonyms
2-Methoxy-5-trifluoromethylpyridine-3-boronic acid (2-Methoxy-5-(trifluoromethyl)pyridin-3-yl)boronic acid 2-Methoxy-5-(trifluoromethyl)pyridin-3-ylboronic acid MFCD10696251 2-methoxy-5-(trifluoromethyl)pyridine-3-boronic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
45.62
TPSA
62.58

LogP / Solubility

WLOGP
-0.21
MLOGP
-0.18
XLogP3
-0.21
Consensus LogP
-0.2
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
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)
-4.22

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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