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CAS 1415793-95-1 2-methyl-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)propan-2-ol molecular structure lightbox
CAS RN: 1415793-95-1

2-methyl-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)propan-2-ol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250729 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1415793-95-1
  • Purity/Analytical Methods: >99.0%
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1415793-95-1 / 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-ol

Standard CAS: 1415793-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415793-95-1
Multi CAS
No
Molecular Formula
C16H25BO4
Molecular Weight
292.200000
Exact Mass
292.184589
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCC(C)(C)O
InChI
InChI=1S/C16H25BO4/c1-14(2,18)11-19-13-9-7-12(8-10-13)17-20-15(3,4)16(5,6)21-17/h7-10,18H,11H2,1-6H3
InChIKey
PUKBDKXZKVSAOD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
83.95
TPSA
47.92

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.14
Consensus LogP
2.06
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.99

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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