CAS RN: 104093-34-7
3-Butenoic acid, 4-(4-broMophenyl)-2-oxo-, 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.20250101 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS104093-34-7
- Purity/Analytical Methods: >99.0%
104093-34-7 / methyl 4-(4-bromophenyl)-2-oxobut-3-enoate
METHYL (3E)-4-(4-BROMOPHENYL)-2-OXOBUT-3-ENOATE | RefChem:812259 | 870-707-4
Basic Information
CAS
104093-34-7
Multi CAS
Yes
Molecular Formula
C11H9BrO3
Molecular Weight
269.090000
Exact Mass
267.973510
SMILES
COC(=O)C(=O)C=CC1=CC=C(C=C1)Br
InChI
InChI=1S/C11H9BrO3/c1-15-11(14)10(13)7-4-8-2-5-9(12)6-3-8/h2-7H,1H3/b7-4+
InChIKey
OEKODHJXUIKZME-QPJJXVBHSA-N
Synonyms
METHYL (3E)-4-(4-BROMOPHENYL)-2-OXOBUT-3-ENOATE
RefChem:812259
870-707-4
939-372-2
(E)-Methyl 4-(4-bromophenyl)-2-oxobut-3-enoate
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
60.2
TPSA
43.37
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
2.8
Consensus LogP
2.32
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.8
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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