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: 1g, 10g, 25g, 100g, 5g
- Available purity: ≥98%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 10g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 25g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 100g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 5g | ≥98% | 4 In Stock | Beijing | Inquiry |
207569-25-3 / 2-amino-3-(4-nitrophenyl)propanoic acid;hydrate
Basic Information
CAS
207569-25-3
Multi CAS
No
Molecular Formula
C9H12N2O5
Molecular Weight
228.200000
Exact Mass
228.074621
SMILES
C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-].O
InChI
InChI=1S/C9H10N2O4.H2O/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H2
InChIKey
OLZDHJRNUIXKLU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.03
TPSA
137.96
LogP / Solubility
WLOGP
-0.28
MLOGP
-0.24
XLogP3
-0.28
Consensus LogP
-0.27
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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- CAS RN: 1883-09-6
- Product Code: SSC-087579
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