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CAS 1046811-97-5 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-dioxine molecular structure lightbox
CAS RN: 1046811-97-5

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-dioxine

  • Product code: SSC-006435
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1046811-97-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Beijing Inquiry
5g >95% 5 In Stock Hong Kong Inquiry

1046811-97-5 / 2-(2,3-dihydro-1,4-dioxin-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(5,6-Dihydro-1,4-dioxin-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | RefChem:458431 | 864-583-0

Standard CAS: 1046811-97-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1046811-97-5
Multi CAS
No
Molecular Formula
C10H17BO4
Molecular Weight
212.050000
Exact Mass
212.121989
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=COCCO2
InChI
InChI=1S/C10H17BO4/c1-9(2)10(3,4)15-11(14-9)8-7-12-5-6-13-8/h7H,5-6H2,1-4H3
InChIKey
PQUXXLGCBJLNMN-UHFFFAOYSA-N
Synonyms
2-(5,6-Dihydro-1,4-dioxin-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane RefChem:458431 864-583-0 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2,3-DIHYDRO-1,4-DIOXINE MFCD13182121

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
56.07
TPSA
36.92

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.51
Consensus LogP
1.45
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-2.94

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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