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CAS 223799-24-4 5,5-Dimethyl-2-(3-methylphenyl)-1,3,2-dioxaborinane molecular structure lightbox
CAS RN: 223799-24-4

5,5-Dimethyl-2-(3-methylphenyl)-1,3,2-dioxaborinane

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260429 1g In stock Chengdu Inquiry
Batchno.20260526 250mg In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20260621 5g In stock Shenzhen Inquiry
  • Product code: starshine_CAS223799-24-4
  • Purity/Analytical Methods: >99.0%
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223799-24-4 / 5,5-dimethyl-2-(3-methylphenyl)-1,3,2-dioxaborinane

Standard CAS: 223799-24-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223799-24-4
Multi CAS
No
Molecular Formula
C12H17BO2
Molecular Weight
204.080000
Exact Mass
204.132160
SMILES
B1(OCC(CO1)(C)C)C2=CC(=CC=C2)C
InChI
InChI=1S/C12H17BO2/c1-10-5-4-6-11(7-10)13-14-8-12(2,3)9-15-13/h4-7H,8-9H2,1-3H3
InChIKey
FPHZOLPTFFTLBD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
62.25
TPSA
18.46

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
1.76
Consensus LogP
1.69
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-2.71

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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