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CAS 851199-85-4 PYRIMIDIN-2-YLBORONIC ACID molecular structure lightbox
CAS RN: 851199-85-4

PYRIMIDIN-2-YLBORONIC ACID

  • Product code: SSC-193234
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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 851199-85-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

851199-85-4 / pyrimidin-2-ylboronic acid

Standard CAS: 851199-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
851199-85-4
Multi CAS
No
Molecular Formula
BC4H5N2O2
Molecular Weight
123.910000
Exact Mass
124.044408
InChI
InChI=1S/C4H5BN2O2/c8-5(9)4-6-2-1-3-7-4/h1-3,8-9H
InChIKey
FXJZOUPFQNMFOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
31.86
TPSA
66.24

LogP / Solubility

WLOGP
-1.84
MLOGP
-1.63
XLogP3
-1.84
Consensus LogP
-1.77
Log S (ESOL)
0.13
Class (ESOL)
Highly soluble
Log S (Ali)
0.76
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.94
Class (SILICOS-IT)
Highly 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)
-4.78

Drug-likeness / Medicinal Chemistry

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

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