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CAS 171364-83-3 4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 171364-83-3

4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane

  • Product code: SSC-075490
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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, 10g, 25g
  • 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 171364-83-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry
10g ≥97% 0 Out of Stock Shanghai Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry

171364-83-3 / 4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane

Standard CAS: 171364-83-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
171364-83-3
Multi CAS
No
Molecular Formula
C12H16BNO4
Molecular Weight
249.070000
Exact Mass
249.117238
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h5-8H,1-4H3
InChIKey
LUWACRUAJXZANC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
68.81
TPSA
61.6

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
1.89
Consensus LogP
1.82
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.7%): 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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