CAS RN: 894399-90-7
2H-Pyran-4-carboxylic acid, 4-(4-bromophenyl)tetrahydro-, 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.20250308 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS894399-90-7
- Purity/Analytical Methods: >99.0%
894399-90-7 / methyl 4-(4-bromophenyl)oxane-4-carboxylate
Basic Information
CAS
894399-90-7
Multi CAS
No
Molecular Formula
C13H15BRO3
Molecular Weight
299.160000
Exact Mass
298.020460
InChI
InChI=1S/C13H15BrO3/c1-16-12(15)13(6-8-17-9-7-13)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3
InChIKey
QAOQGIOUFOTDFP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.89
TPSA
35.53
LogP / Solubility
WLOGP
2.67
MLOGP
2.36
XLogP3
2.6
Consensus LogP
2.54
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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