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CAS 223919-55-9 Benzoic acid, 4-[(1E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-, methyl ester molecular structure lightbox
CAS RN: 223919-55-9

Benzoic acid, 4-[(1E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-, methyl ester

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250723 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS223919-55-9
  • Purity/Analytical Methods: >99.0%
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223919-55-9 / methyl 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate

Standard CAS: 223919-55-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223919-55-9
Multi CAS
No
Molecular Formula
C16H21BO4
Molecular Weight
288.100000
Exact Mass
288.153289
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/C2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C16H21BO4/c1-15(2)16(3,4)21-17(20-15)11-10-12-6-8-13(9-7-12)14(18)19-5/h6-11H,1-5H3/b11-10+
InChIKey
HMVOEARLVYGSGX-ZHACJKMWSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
82.9
TPSA
44.76

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
3.12
Consensus LogP
3
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly 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)
-2.26

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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