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CAS 126689-04-1 4,4,5,5-tetraMethyl-2-(1-Methylcyclopropyl)-1,3,2-Dioxaborolane molecular structure lightbox
CAS RN: 126689-04-1

4,4,5,5-tetraMethyl-2-(1-Methylcyclopropyl)-1,3,2-Dioxaborolane

  • Product code: SSC-033748
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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, 10g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 126689-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 4 In Stock Hong Kong Inquiry
0.25g >97% 4 In Stock Beijing Inquiry
1g >97% 4 In Stock Shenzhen Inquiry
5g >97% 4 In Stock Shanghai Inquiry
10g >97% 4 In Stock Hong Kong Inquiry

126689-04-1 / 4,4,5,5-tetramethyl-2-(1-methylcyclopropyl)-1,3,2-dioxaborolane

Standard CAS: 126689-04-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126689-04-1
Multi CAS
No
Molecular Formula
C10H19BO2
Molecular Weight
182.070000
Exact Mass
182.147810
SMILES
B1(OC(C(O1)(C)C)(C)C)C2(CC2)C
InChI
InChI=1S/C10H19BO2/c1-8(2)9(3,4)13-11(12-8)10(5)6-7-10/h6-7H2,1-5H3
InChIKey
SBMUAPREBINNKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.68
TPSA
18.46

LogP / Solubility

WLOGP
2.63
MLOGP
2.31
XLogP3
2.63
Consensus LogP
2.52
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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)
-1.96

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (33.3%): Flammable liquid and vapor [Warning Flammable liquids] H227 (66.7%): Combustible liquid [Warning Flammable liquids] 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
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501

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