CAS RN: 2089311-47-5
3-bromo-4-chloro-5-methoxy-N-methylbenzamide
- Product code: SSC-098267
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
2089311-47-5 / 3-bromo-4-chloro-5-methoxy-N-methylbenzamide
Basic Information
CAS
2089311-47-5
Multi CAS
No
Molecular Formula
C9H9BrClNO2
Molecular Weight
278.530000
Exact Mass
276.950520
SMILES
CNC(=O)C1=CC(=C(C(=C1)Br)Cl)OC
InChI
InChI=1S/C9H9BrClNO2/c1-12-9(13)5-3-6(10)8(11)7(4-5)14-2/h3-4H,1-2H3,(H,12,13)
InChIKey
QEKCNXSHXWKMHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.09
TPSA
38.33
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
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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