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CAS 1416785-98-2 (1-(Methoxymethyl)-1H-pyrazol-4-yl)boronic acid molecular structure lightbox
CAS RN: 1416785-98-2

(1-(Methoxymethyl)-1H-pyrazol-4-yl)boronic acid

  • Product code: SSC-052230
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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: 5g
  • 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 1416785-98-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1416785-98-2 / [1-(methoxymethyl)pyrazol-4-yl]boronic acid

Standard CAS: 1416785-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416785-98-2
Multi CAS
No
Molecular Formula
C5H9BN2O3
Molecular Weight
155.950000
Exact Mass
156.070622
SMILES
B(C1=CN(N=C1)COC)(O)O
InChI
InChI=1S/C5H9BN2O3/c1-11-4-8-3-5(2-7-8)6(9)10/h2-3,9-10H,4H2,1H3
InChIKey
SYZGLBMYJAQKHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
39.06
TPSA
67.51

LogP / Solubility

WLOGP
-1.83
MLOGP
-1.62
XLogP3
-1.83
Consensus LogP
-1.76
Log S (ESOL)
0.21
Class (ESOL)
Highly soluble
Log S (Ali)
0.48
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.49
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)
-4.97

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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