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CAS 1167418-13-4 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline molecular structure lightbox
CAS RN: 1167418-13-4

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline

  • Product code: SSC-016674
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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 1167418-13-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1167418-13-4 / 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline | Quinoxaline-6-boronic acid pinacol ester | DTXSID40656823

Standard CAS: 1167418-13-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1167418-13-4
Multi CAS
Yes
Molecular Formula
C14H17BN2O2
Molecular Weight
256.110000
Exact Mass
256.138308
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=NC=CN=C3C=C2
InChI
InChI=1S/C14H17BN2O2/c1-13(2)14(3,4)19-15(18-13)10-5-6-11-12(9-10)17-8-7-16-11/h5-9H,1-4H3
InChIKey
ZYWICCYXTGRUNM-UHFFFAOYSA-N
Synonyms
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline Quinoxaline-6-boronic acid pinacol ester DTXSID40656823 RefChem:539341 DTXCID00607573

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
75.25
TPSA
44.24

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
1.93
Consensus LogP
1.85
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

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
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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