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CAS 1242314-44-8 6-BroMo-2-Methoxypyridine-3-boronic acid molecular structure lightbox
CAS RN: 1242314-44-8

6-BroMo-2-Methoxypyridine-3-boronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251205 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1242314-44-8
  • Purity/Analytical Methods: >99.0%
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1242314-44-8 / (6-bromo-2-methoxy-3-pyridinyl)boronic acid

Standard CAS: 1242314-44-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1242314-44-8
Multi CAS
No
Molecular Formula
C6H7BBrNO3
Molecular Weight
231.840000
Exact Mass
230.970240
SMILES
B(C1=C(N=C(C=C1)Br)OC)(O)O
InChI
InChI=1S/C6H7BBrNO3/c1-12-6-4(7(10)11)2-3-5(8)9-6/h2-3,10-11H,1H3
InChIKey
XLWPUDBRICQBLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.31
TPSA
62.58

LogP / Solubility

WLOGP
-0.47
MLOGP
-0.41
XLogP3
-0.47
Consensus LogP
-0.45
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
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)
-4.47

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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