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CAS 885226-07-3 2-(2,5-diMethyl-1H-pyrrol-1-yl)-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridine molecular structure lightbox
CAS RN: 885226-07-3

2-(2,5-diMethyl-1H-pyrrol-1-yl)-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250618 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS885226-07-3
  • Purity/Analytical Methods: >99.0%
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885226-07-3 / 2-(2,5-dimethylpyrrol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Standard CAS: 885226-07-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885226-07-3
Multi CAS
No
Molecular Formula
BC17H23N2O2
Molecular Weight
298.200000
Exact Mass
298.185258
InChI
InChI=1S/C17H23BN2O2/c1-12-7-8-13(2)20(12)15-10-9-14(11-19-15)18-21-16(3,4)17(5,6)22-18/h7-11H,1-6H3
InChIKey
UWYAQNLLLBRAHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
88.75
TPSA
36.28

LogP / Solubility

WLOGP
2.79
MLOGP
2.47
XLogP3
2.79
Consensus LogP
2.68
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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