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CAS 1072952-44-3 3-FLUORO-5-METHYLPYRIDINE-4-BORONIC ACID molecular structure lightbox
CAS RN: 1072952-44-3

3-FLUORO-5-METHYLPYRIDINE-4-BORONIC ACID

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Batchno.20250731 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1072952-44-3
  • Purity/Analytical Methods: >99.0%
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1072952-44-3 / (3-fluoro-5-methyl-4-pyridinyl)boronic acid

3-FLUORO-5-METHYLPYRIDINE-4-BORONIC ACID | (3-Fluoro-5-methylpyridin-4-yl)boronic acid | MFCD07368843

Standard CAS: 1072952-44-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072952-44-3
Multi CAS
No
Molecular Formula
C6H7BFNO2
Molecular Weight
154.940000
Exact Mass
155.055387
SMILES
B(C1=C(C=NC=C1C)F)(O)O
InChI
InChI=1S/C6H7BFNO2/c1-4-2-9-3-5(8)6(4)7(10)11/h2-3,10-11H,1H3
InChIKey
PEGYCPMGAITWDN-UHFFFAOYSA-N
Synonyms
3-FLUORO-5-METHYLPYRIDINE-4-BORONIC ACID (3-Fluoro-5-methylpyridin-4-yl)boronic acid MFCD07368843 (3-fluoro-5-methyl-4-pyridyl)boronic acid SCHEMBL22489731

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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