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CAS 1416785-99-3 1-tert-butyl-1H-pyrazol-4-ylboronic acid molecular structure lightbox
CAS RN: 1416785-99-3

1-tert-butyl-1H-pyrazol-4-ylboronic acid

  • Product code: SSC-052231
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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: ＞97%
  • 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 1416785-99-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1416785-99-3 / (1-tert-butylpyrazol-4-yl)boronic acid

Standard CAS: 1416785-99-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416785-99-3
Multi CAS
No
Molecular Formula
C7H13BN2O2
Molecular Weight
168.000000
Exact Mass
168.107008
SMILES
B(C1=CN(N=C1)C(C)(C)C)(O)O
InChI
InChI=1S/C7H13BN2O2/c1-7(2,3)10-5-6(4-9-10)8(11)12/h4-5,11-12H,1-3H3
InChIKey
LRAKDDQRFJIQAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.05
TPSA
58.28

LogP / Solubility

WLOGP
-0.68
MLOGP
-0.6
XLogP3
-0.68
Consensus LogP
-0.65
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.45
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.31
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.23

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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