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CAS 1072952-45-4 2-FLUORO-5-METHYLPYRIDINE-3-BORONIC ACID molecular structure lightbox
CAS RN: 1072952-45-4

2-FLUORO-5-METHYLPYRIDINE-3-BORONIC ACID

  • Product code: SSC-008825
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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: 0.25g
  • Available purity: ＞97%
  • 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 1072952-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

1072952-45-4 / (2-fluoro-5-methyl-3-pyridinyl)boronic acid

2-Fluoro-5-methylpyridine-3-boronic acid | (2-Fluoro-5-methylpyridin-3-yl)boronic acid | MFCD07368857

Standard CAS: 1072952-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072952-45-4
Multi CAS
No
Molecular Formula
C6H7BFNO2
Molecular Weight
154.940000
Exact Mass
155.055387
SMILES
B(C1=CC(=CN=C1F)C)(O)O
InChI
InChI=1S/C6H7BFNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3,10-11H,1H3
InChIKey
GLYOQOICJWEBJH-UHFFFAOYSA-N
Synonyms
2-Fluoro-5-methylpyridine-3-boronic acid (2-Fluoro-5-methylpyridin-3-yl)boronic acid MFCD07368857 2-fluoro-5-methylpyridin-3-ylboronic acid (2-FLUORO-5-METHYL-3-PYRIDYL)BORONIC ACID

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
38.76
TPSA
53.35

LogP / Solubility

WLOGP
-0.79
MLOGP
-0.7
XLogP3
-0.79
Consensus LogP
-0.76
Log S (ESOL)
-0.64
Class (ESOL)
Very soluble
Log S (Ali)
-0.26
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.13
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.23

Drug-likeness / Medicinal Chemistry

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

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