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CAS 1310404-49-9 2-BROMO-4-METHYLPYRIDINE-3-BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1310404-49-9

2-BROMO-4-METHYLPYRIDINE-3-BORONIC ACID PINACOL ESTER

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250806 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1310404-49-9
  • Purity/Analytical Methods: >99.0%
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1310404-49-9 / 2-bromo-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Standard CAS: 1310404-49-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1310404-49-9
Multi CAS
No
Molecular Formula
C12H17BBrNO2
Molecular Weight
297.990000
Exact Mass
297.053570
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CN=C2Br)C
InChI
InChI=1S/C12H17BBrNO2/c1-8-6-7-15-10(14)9(8)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3
InChIKey
QIHBUAJAHQDUJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.39
TPSA
31.35

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
2.45
Consensus LogP
2.36
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.8

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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