CAS RN: 328526-38-1
7-(BROMOMETHYL)-9-OXO-9H-XANTHENE-1-CARBOXYLIC ACID, METHYL ESTER
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250331 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS328526-38-1
- Purity/Analytical Methods: >99.0%
328526-38-1 / methyl 7-(bromomethyl)-9-oxoxanthene-1-carboxylate
Basic Information
CAS
328526-38-1
Multi CAS
No
Molecular Formula
C16H11BRO4
Molecular Weight
347.160000
Exact Mass
345.984070
InChI
InChI=1S/C16H11BrO4/c1-20-16(19)10-3-2-4-13-14(10)15(18)11-7-9(8-17)5-6-12(11)21-13/h2-7H,8H2,1H3
InChIKey
LHBJPCIITXZLEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
14
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
83.96
TPSA
56.51
LogP / Solubility
WLOGP
3.63
MLOGP
3.21
XLogP3
3.4
Consensus LogP
3.41
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
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)
-2.26
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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