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CAS 1186334-64-4 7-Fluoro-1H-indazole-4-boronic acid pinacol ester molecular structure lightbox
CAS RN: 1186334-64-4

7-Fluoro-1H-indazole-4-boronic acid pinacol ester

  • Product code: SSC-018496
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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: 0.25g
  • 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 1186334-64-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1186334-64-4 / 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

7-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole | RefChem:546452 | 882-123-7

Standard CAS: 1186334-64-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1186334-64-4
Multi CAS
No
Molecular Formula
C13H16BFN2O2
Molecular Weight
262.090000
Exact Mass
262.128886
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C=NNC3=C(C=C2)F
InChI
InChI=1S/C13H16BFN2O2/c1-12(2)13(3,4)19-14(18-12)9-5-6-10(15)11-8(9)7-16-17-11/h5-7H,1-4H3,(H,16,17)
InChIKey
RAQASWRRBFTDND-UHFFFAOYSA-N
Synonyms
7-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole RefChem:546452 882-123-7 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole 7-FLUORO-1H-INDAZOLE-4-BORONIC ACID PINACOL ESTER

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.77
TPSA
47.14

LogP / Solubility

WLOGP
2
MLOGP
1.77
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-2.9

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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