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CAS 1536398-19-2 (2-(4-(Methoxycarbonyl)piperidin-1-yl)pyriMidin-5-yl)boronic acid molecular structure lightbox
CAS RN: 1536398-19-2

(2-(4-(Methoxycarbonyl)piperidin-1-yl)pyriMidin-5-yl)boronic acid

  • Product code: SSC-063040
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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 1536398-19-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1536398-19-2 / [2-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid

Standard CAS: 1536398-19-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1536398-19-2
Multi CAS
No
Molecular Formula
C11H16BN3O4
Molecular Weight
265.080000
Exact Mass
265.123386
SMILES
B(C1=CN=C(N=C1)N2CCC(CC2)C(=O)OC)(O)O
InChI
InChI=1S/C11H16BN3O4/c1-19-10(16)8-2-4-15(5-3-8)11-13-6-9(7-14-11)12(17)18/h6-8,17-18H,2-5H2,1H3
InChIKey
KBNOLNOVDAQIAK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
68.81
TPSA
95.78

LogP / Solubility

WLOGP
-1.45
MLOGP
-1.27
XLogP3
-1.45
Consensus LogP
-1.39
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.54
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-5.37

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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