![CAS 2230200-72-1 Benzoic acid, 4-nitro-3-[[(2S)-2-oxetanylmethyl]amino]-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2230200-72-1.gif)
CAS RN: 2230200-72-1
Benzoic acid, 4-nitro-3-[[(2S)-2-oxetanylmethyl]amino]-, methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250826 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: SSC-108592
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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
- Available purity: ≥95%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥95% | 5 In Stock | Hong Kong | Inquiry |
| 1g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 10g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 25g | ≥95% | 5 In Stock | Shanghai | Inquiry |
2230200-72-1 / methyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
Basic Information
CAS
2230200-72-1
Multi CAS
No
Molecular Formula
C12H14N2O5
Molecular Weight
266.250000
Exact Mass
266.090272
SMILES
COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])NC[C@@H]2CCO2
InChI
InChI=1S/C12H14N2O5/c1-18-12(15)8-2-3-11(14(16)17)10(6-8)13-7-9-4-5-19-9/h2-3,6,9,13H,4-5,7H2,1H3/t9-/m0/s1
InChIKey
HTYWVEUBCLGQES-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
67.28
TPSA
90.7
LogP / Solubility
WLOGP
1.58
MLOGP
1.4
XLogP3
2.2
Consensus LogP
1.73
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22
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
2
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