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CAS 2096332-40-8 5-Methyl-2-propoxypyridine-3-boronic acid molecular structure lightbox
CAS RN: 2096332-40-8

5-Methyl-2-propoxypyridine-3-boronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260312 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2096332-40-8
  • Purity/Analytical Methods: >99.0%
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2096332-40-8 / (5-methyl-2-propoxy-3-pyridinyl)boronic acid

Standard CAS: 2096332-40-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096332-40-8
Multi CAS
No
Molecular Formula
C9H14BNO3
Molecular Weight
195.030000
Exact Mass
195.106674
SMILES
B(C1=CC(=CN=C1OCCC)C)(O)O
InChI
InChI=1S/C9H14BNO3/c1-3-4-14-9-8(10(12)13)5-7(2)6-11-9/h5-6,12-13H,3-4H2,1-2H3
InChIKey
FMUUKBNUYMVOTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.59
TPSA
62.58

LogP / Solubility

WLOGP
-0.14
MLOGP
-0.13
XLogP3
-0.14
Consensus LogP
-0.14
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
Class (SILICOS-IT)
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)
-4.01

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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