CAS RN: 872714-50-6
4-Bromo-6-methoxyquinoline-3-carboxylic acid ethyl ester
- Product code: SSC-197050
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
872714-50-6 / ethyl 4-bromo-6-methoxyquinoline-3-carboxylate
Basic Information
CAS
872714-50-6
Multi CAS
No
Molecular Formula
BC13H12O3Rn
Molecular Weight
310.140000
Exact Mass
309.000060
InChI
InChI=1S/C13H12BrNO3/c1-3-18-13(16)10-7-15-11-5-4-8(17-2)6-9(11)12(10)14/h4-7H,3H2,1-2H3
InChIKey
JQGFRMBBTLWQHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.95
TPSA
48.42
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.1
Consensus LogP
3.03
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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)
-2.35
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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