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CAS 1246765-27-4 methyl 2-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate molecular structure lightbox
CAS RN: 1246765-27-4

methyl 2-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260520 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1246765-27-4
  • Purity/Analytical Methods: >99.0%
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1246765-27-4 / methyl 2-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

Standard CAS: 1246765-27-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246765-27-4
Multi CAS
No
Molecular Formula
C14H20BNO5
Molecular Weight
293.130000
Exact Mass
293.143453
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=NC(=C(C=C2)C(=O)OC)OC
InChI
InChI=1S/C14H20BNO5/c1-13(2)14(3,4)21-15(20-13)10-8-7-9(12(17)19-6)11(16-10)18-5/h7-8H,1-6H3
InChIKey
PZMUSAMVEKGYRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
77.84
TPSA
66.88

LogP / Solubility

WLOGP
1.18
MLOGP
1.05
XLogP3
1.18
Consensus LogP
1.14
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately 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)
-3.67

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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