CAS RN: 1883607-86-0
4-hydroxy-2-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde, 97%(HPLC)
Product Availability
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5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250422 | 200mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM927184
1883607-86-0 / 4-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
Basic Information
CAS
1883607-86-0
Multi CAS
No
Molecular Formula
C13H17BO4
Molecular Weight
248.080000
Exact Mass
248.121989
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)O)C=O
InChI
InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)11-7-10(16)6-5-9(11)8-15/h5-8,16H,1-4H3
InChIKey
BOZJXIONILLPKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.21
TPSA
55.76
LogP / Solubility
WLOGP
1.5
MLOGP
1.33
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-3.17
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
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