CAS RN: 1196474-93-7
4-Phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250222 | 25mg / 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: LINP929060
1196474-93-7 / 4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde | MFCD18384020 | SCHEMBL1135188
Basic Information
CAS
1196474-93-7
Multi CAS
No
Molecular Formula
C19H21BO4
Molecular Weight
324.200000
Exact Mass
324.153289
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)OC3=CC=CC=C3)C=O
InChI
InChI=1S/C19H21BO4/c1-18(2)19(3,4)24-20(23-18)17-12-16(11-10-14(17)13-21)22-15-8-6-5-7-9-15/h5-13H,1-4H3
InChIKey
JUHPOMVWGMTRIY-UHFFFAOYSA-N
Synonyms
4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
MFCD18384020
SCHEMBL1135188
JUHPOMVWGMTRIY-UHFFFAOYSA-N
DA-38999
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
94.06
TPSA
44.76
LogP / Solubility
WLOGP
3.59
MLOGP
3.17
XLogP3
3.59
Consensus LogP
3.45
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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