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CAS 2246545-69-5 2-4-[(4-bromophenoxy)methyl]phenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 2246545-69-5

2-4-[(4-bromophenoxy)methyl]phenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250118 100mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINB908608
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2246545-69-5 / 2-[4-[(4-bromophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 2246545-69-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2246545-69-5
Multi CAS
No
Molecular Formula
C19H22BBrO3
Molecular Weight
389.100000
Exact Mass
388.084540
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)COC3=CC=C(C=C3)Br
InChI
InChI=1S/C19H22BBrO3/c1-18(2)19(3,4)24-20(23-18)15-7-5-14(6-8-15)13-22-17-11-9-16(21)10-12-17/h5-12H,13H2,1-4H3
InChIKey
ONPCZFWQFVANAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
100.63
TPSA
27.69

LogP / Solubility

WLOGP
4.33
MLOGP
3.83
XLogP3
4.33
Consensus LogP
4.16
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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