CAS RN: 1196474-59-5
4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250601 | 100mg / 250mg / 1g / 5g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS1196474-59-5
- Purity/Analytical Methods: >99.0%
1196474-59-5 / 4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde | (2-Formyl-5-methoxyphenyl)boronic acid pinacol ester | MFCD16658743
Basic Information
CAS
1196474-59-5
Multi CAS
No
Molecular Formula
C14H19BO4
Molecular Weight
262.110000
Exact Mass
262.137639
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)OC)C=O
InChI
InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)12-8-11(17-5)7-6-10(12)9-16/h6-9H,1-5H3
InChIKey
BHVITNGNLKRLIF-UHFFFAOYSA-N
Synonyms
4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
(2-Formyl-5-methoxyphenyl)boronic acid pinacol ester
MFCD16658743
starbld0019706
SCHEMBL1135193
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
74.1
TPSA
44.76
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
1.81
Consensus LogP
1.74
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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