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CAS 2225170-53-4 [2-(METHOXYCARBONYL)-6-CHLOROPYRIDIN-4-YL]BORONIC ACID molecular structure lightbox
CAS RN: 2225170-53-4

[2-(METHOXYCARBONYL)-6-CHLOROPYRIDIN-4-YL]BORONIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250517 5mg / 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2225170-53-4
  • Purity/Analytical Methods: >99.0%
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2225170-53-4 / (2-chloro-6-methoxycarbonyl-4-pyridinyl)boronic acid

Standard CAS: 2225170-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2225170-53-4
Multi CAS
No
Molecular Formula
C7H7BClNO4
Molecular Weight
215.400000
Exact Mass
215.015666
SMILES
B(C1=CC(=NC(=C1)Cl)C(=O)OC)(O)O
InChI
InChI=1S/C7H7BClNO4/c1-14-7(11)5-2-4(8(12)13)3-6(9)10-5/h2-3,12-13H,1H3
InChIKey
PYPCHEPNKZCWDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
50.41
TPSA
79.65

LogP / Solubility

WLOGP
-0.8
MLOGP
-0.7
XLogP3
-0.8
Consensus LogP
-0.77
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.6

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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