CAS RN: 1362243-52-4
2-methyl-4-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)butan-2-ol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250826 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1362243-52-4
- Purity/Analytical Methods: >99.0%
1362243-52-4 / 2-methyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-ol
Basic Information
CAS
1362243-52-4
Multi CAS
No
Molecular Formula
C17H27BO3
Molecular Weight
290.200000
Exact Mass
290.205325
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CCC(C)(C)O
InChI
InChI=1S/C17H27BO3/c1-15(2,19)12-11-13-9-7-8-10-14(13)18-20-16(3,4)17(5,6)21-18/h7-10,19H,11-12H2,1-6H3
InChIKey
BPRQXMVQOCPQHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.78
TPSA
38.69
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.69
Consensus LogP
2.59
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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