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CAS 1256359-30-4 Pinacol 2-ethoxy-6-trifluoromethylpyridine-4-borate molecular structure lightbox
CAS RN: 1256359-30-4

Pinacol 2-ethoxy-6-trifluoromethylpyridine-4-borate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260514 1g Out of stock 5-7 business days Inquiry
  • Product code: LINP905194
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1256359-30-4 / 2-ethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine

Standard CAS: 1256359-30-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1256359-30-4
Multi CAS
No
Molecular Formula
C14H19BF3NO3
Molecular Weight
317.110000
Exact Mass
317.141008
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC(=C2)OCC)C(F)(F)F
InChI
InChI=1S/C14H19BF3NO3/c1-6-20-11-8-9(7-10(19-11)14(16,17)18)15-21-12(2,3)13(4,5)22-15/h7-8H,6H2,1-5H3
InChIKey
KELJGVUNDSVSCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
76.12
TPSA
40.58

LogP / Solubility

WLOGP
2.8
MLOGP
2.48
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

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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