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CAS 1412905-41-9 2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine molecular structure lightbox
CAS RN: 1412905-41-9

2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine

  • Product code: SSC-051661
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1412905-41-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1412905-41-9 / 2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine

Standard CAS: 1412905-41-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1412905-41-9
Multi CAS
No
Molecular Formula
C13H19BN2O2
Molecular Weight
246.120000
Exact Mass
246.153958
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=CC(=N2)C3CC3
InChI
InChI=1S/C13H19BN2O2/c1-12(2)13(3,4)18-14(17-12)11-8-15-7-10(16-11)9-5-6-9/h7-9H,5-6H2,1-4H3
InChIKey
AJVQEGYCNRDLDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
69.72
TPSA
44.24

LogP / Solubility

WLOGP
1.65
MLOGP
1.46
XLogP3
1.65
Consensus LogP
1.59
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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