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CAS 1398771-21-5 4,4,5,5-tetramethyl-2-(2-(p-tolyl)prop-1-en-1-yl)-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1398771-21-5

4,4,5,5-tetramethyl-2-(2-(p-tolyl)prop-1-en-1-yl)-1,3,2-dioxaborolane

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250613 100mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1398771-21-5
  • Purity/Analytical Methods: >99.0%
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1398771-21-5 / 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)prop-1-enyl]-1,3,2-dioxaborolane

Standard CAS: 1398771-21-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1398771-21-5
Multi CAS
No
Molecular Formula
C16H23BO2
Molecular Weight
258.200000
Exact Mass
258.179110
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C(\C)/C2=CC=C(C=C2)C
InChI
InChI=1S/C16H23BO2/c1-12-7-9-14(10-8-12)13(2)11-17-18-15(3,4)16(5,6)19-17/h7-11H,1-6H3/b13-11+
InChIKey
RULQQWSHPMFUBB-ACCUITESSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
80.91
TPSA
18.46

LogP / Solubility

WLOGP
4.03
MLOGP
3.55
XLogP3
4.03
Consensus LogP
3.87
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43

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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