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CAS 2022976-34-5 (5-methyl-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-4-yl)boronic acid molecular structure lightbox
CAS RN: 2022976-34-5

(5-methyl-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-4-yl)boronic acid

  • Product code: SSC-095316
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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, 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 2022976-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

2022976-34-5 / [5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid

Standard CAS: 2022976-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2022976-34-5
Multi CAS
No
Molecular Formula
C13H17BN2O3
Molecular Weight
260.100000
Exact Mass
260.133223
SMILES
B(C1=C(C=CC2=C1C=NN2C3CCCCO3)C)(O)O
InChI
InChI=1S/C13H17BN2O3/c1-9-5-6-11-10(13(9)14(17)18)8-15-16(11)12-4-2-3-7-19-12/h5-6,8,12,17-18H,2-4,7H2,1H3
InChIKey
NZYJBZOXEHVCHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
73.14
TPSA
67.51

LogP / Solubility

WLOGP
0.72
MLOGP
0.64
XLogP3
0.72
Consensus LogP
0.69
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.79

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
2

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