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CAS 1029654-42-9 2-FLUOROPYRIMIDINE-5-BORONIC ACID molecular structure lightbox
CAS RN: 1029654-42-9

2-FLUOROPYRIMIDINE-5-BORONIC ACID

  • Product code: SSC-004317
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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: 0.1g
  • 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 1029654-42-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry

1029654-42-9 / (2-fluoropyrimidin-5-yl)boronic acid

(2-fluoropyrimidin-5-yl)boronic Acid | 2-Fluoropyrimidine-5-boronic acid | MFCD07787383

Standard CAS: 1029654-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1029654-42-9
Multi CAS
No
Molecular Formula
C4H4BFN2O2
Molecular Weight
141.900000
Exact Mass
142.034986
SMILES
B(C1=CN=C(N=C1)F)(O)O
InChI
InChI=1S/C4H4BFN2O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H
InChIKey
ALEZNUYCXVEDPA-UHFFFAOYSA-N
Synonyms
(2-fluoropyrimidin-5-yl)boronic Acid 2-Fluoropyrimidine-5-boronic acid MFCD07787383 C4H4BFN2O2 SCHEMBL16361627

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
31.82
TPSA
66.24

LogP / Solubility

WLOGP
-1.7
MLOGP
-1.51
XLogP3
-1.7
Consensus LogP
-1.64
Log S (ESOL)
-0.02
Class (ESOL)
Very soluble
Log S (Ali)
0.51
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.71
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)
-4.8

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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