CAS RN: 321596-56-9
2-Pyridinecarboxylic acid,4,6-dibromo-3-(phenylmethoxy)-,methyl ester
- Product code: SSC-137697
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
321596-56-9 / methyl 4,6-dibromo-3-phenylmethoxypyridine-2-carboxylate
Basic Information
CAS
321596-56-9
Multi CAS
No
Molecular Formula
C14H11BR2NO3
Molecular Weight
401.050000
Exact Mass
400.908520
InChI
InChI=1S/C14H11Br2NO3/c1-19-14(18)12-13(10(15)7-11(16)17-12)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKey
CSAZPQZAODHVLZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
81.75
TPSA
48.42
LogP / Solubility
WLOGP
3.97
MLOGP
3.52
XLogP3
4.2
Consensus LogP
3.9
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.35
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
1.5
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