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CAS 1542209-30-2 Pinacol 4-(pyridin-2-ylformamide)phenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1542209-30-2

Pinacol 4-(pyridin-2-ylformamide)phenylboronic acid pinacol ester

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250307 1g Out of stock 5-7 business days Inquiry
Batchno.20260701 250mg In stock Shanghai Inquiry
  • Product code: LINP905547
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1542209-30-2 / N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-2-carboxamide

Standard CAS: 1542209-30-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1542209-30-2
Multi CAS
No
Molecular Formula
C18H21BN2O3
Molecular Weight
324.200000
Exact Mass
324.164523
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)C3=CC=CC=N3
InChI
InChI=1S/C18H21BN2O3/c1-17(2)18(3,4)24-19(23-17)13-8-10-14(11-9-13)21-16(22)15-7-5-6-12-20-15/h5-12H,1-4H3,(H,21,22)
InChIKey
KOYMIJJSIGPVAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
94.35
TPSA
60.45

LogP / Solubility

WLOGP
2.63
MLOGP
2.33
XLogP3
2.63
Consensus LogP
2.53
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

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

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