Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | -- | 1 In Stock | Hong Kong | Inquiry |
| 5g | ≥98% | 1 In Stock | Beijing | Inquiry |
| 10g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | -- | 0 Out of Stock | Beijing | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
51282-49-6 / methyl 5-chloro-2-nitrobenzoate
Basic Information
CAS
51282-49-6
Multi CAS
No
Molecular Formula
C8H6CLNO4
Molecular Weight
215.590000
Exact Mass
214.998535
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3
InChIKey
JGBJHRKCUKTQOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.45
TPSA
69.44
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
2.5
Consensus LogP
2.11
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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