![CAS 2365379-82-2 Benzoic acid, 4-[2-(4-bromophenyl)ethynyl]-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2365379-82-2.gif)
CAS RN: 2365379-82-2
Benzoic acid, 4-[2-(4-bromophenyl)ethynyl]-, methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250517 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2365379-82-2
- Purity/Analytical Methods: >99.0%
2365379-82-2 / methyl 4-[2-(4-bromophenyl)ethynyl]benzoate
Basic Information
CAS
2365379-82-2
Multi CAS
No
Molecular Formula
C16H11BrO2
Molecular Weight
315.160000
Exact Mass
313.994240
SMILES
COC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H11BrO2/c1-19-16(18)14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h4-11H,1H3
InChIKey
TXPUKHCQQKMRTM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
77.9
TPSA
26.3
LogP / Solubility
WLOGP
3.64
MLOGP
3.21
XLogP3
5
Consensus LogP
3.95
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
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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