CAS RN: 128376-64-7
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
- Product code: SSC-035678
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: 1g, 5g, 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
128376-64-7 / 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
Basic Information
CAS
128376-64-7
Multi CAS
No
Molecular Formula
C13H17BO3
Molecular Weight
232.090000
Exact Mass
232.127075
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C13H17BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-9H,1-4H3
InChIKey
DMBMXJJGPXADPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.55
TPSA
35.53
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.86
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 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (33.3%): 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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