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CAS 223799-25-5 2-[3-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-Dioxaborinane molecular structure lightbox
CAS RN: 223799-25-5

2-[3-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-Dioxaborinane

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260401 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS223799-25-5
  • Purity/Analytical Methods: >99.0%
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223799-25-5 / 2-[3-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane

Standard CAS: 223799-25-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223799-25-5
Multi CAS
No
Molecular Formula
C12H16BBrO2
Molecular Weight
282.970000
Exact Mass
282.042670
SMILES
B1(OCC(CO1)(C)C)C2=CC(=CC=C2)CBr
InChI
InChI=1S/C12H16BBrO2/c1-12(2)8-15-13(16-9-12)11-5-3-4-10(6-11)7-14/h3-6H,7-9H2,1-2H3
InChIKey
YMHOSDXBNPFLLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
70.15
TPSA
18.46

LogP / Solubility

WLOGP
2.35
MLOGP
2.08
XLogP3
2.35
Consensus LogP
2.26
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.78

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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