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CAS 1300582-61-9 1,3-diMethyl-6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole molecular structure lightbox
CAS RN: 1300582-61-9

1,3-diMethyl-6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

  • Product code: SSC-036775
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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 1300582-61-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1300582-61-9 / 1,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

Standard CAS: 1300582-61-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1300582-61-9
Multi CAS
No
Molecular Formula
C15H21BN2O2
Molecular Weight
272.150000
Exact Mass
272.169608
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C(=NN3C)C
InChI
InChI=1S/C15H21BN2O2/c1-10-12-8-7-11(9-13(12)18(6)17-10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
InChIKey
QYRGXHBYRDOLAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
81.17
TPSA
36.28

LogP / Solubility

WLOGP
2.18
MLOGP
1.93
XLogP3
2.18
Consensus LogP
2.1
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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