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CAS 944401-63-2 4-Methoxy-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyriMidin-2-aMine molecular structure lightbox
CAS RN: 944401-63-2

4-Methoxy-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyriMidin-2-aMine

  • Product code: SSC-209266
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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: 0.25g, 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 944401-63-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

944401-63-2 / 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

Standard CAS: 944401-63-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
944401-63-2
Multi CAS
No
Molecular Formula
BC11H18N3O3
Molecular Weight
251.090000
Exact Mass
251.144122
InChI
InChI=1S/C11H18BN3O3/c1-10(2)11(3,4)18-12(17-10)7-6-14-9(13)15-8(7)16-5/h6H,1-5H3,(H2,13,14,15)
InChIKey
ACMUXYYKNYNMBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
68.71
TPSA
79.49

LogP / Solubility

WLOGP
0.37
MLOGP
0.33
XLogP3
0.37
Consensus LogP
0.36
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99

Drug-likeness / Medicinal Chemistry

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

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