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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
885519-05-1 / methyl 3-bromo-2-methyl-5-nitrobenzoate
Basic Information
CAS
885519-05-1
Multi CAS
Yes
Molecular Formula
BC9H8O4Rn
Molecular Weight
274.070000
Exact Mass
272.963670
InChI
InChI=1S/C9H8BrNO4/c1-5-7(9(12)15-2)3-6(11(13)14)4-8(5)10/h3-4H,1-2H3
InChIKey
KHYSOGYKNCNXIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
56.87
TPSA
69.44
LogP / Solubility
WLOGP
2.45
MLOGP
2.17
XLogP3
2.7
Consensus LogP
2.44
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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
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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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4-CHLORO-6-NITRO-1H-INDAZOLE
- CAS RN: 885519-11-9
- Product Code: starshine_CAS885519-11-9
- Purity/Analytical method: >99.0%
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