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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
25081-31-6 / 2-[carboxymethyl(nitroso)amino]acetic acid
Basic Information
CAS
25081-31-6
Multi CAS
No
Molecular Formula
C4H6N2O5
Molecular Weight
162.100000
Exact Mass
162.027671
SMILES
C(C(=O)O)N(CC(=O)O)N=O
InChI
InChI=1S/C4H6N2O5/c7-3(8)1-6(5-11)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)
InChIKey
XLYVHYXTFHZCNY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
32.64
TPSA
107.27
LogP / Solubility
WLOGP
-0.86
MLOGP
-0.76
XLogP3
-0.6
Consensus LogP
-0.74
Log S (ESOL)
0.03
Class (ESOL)
Highly soluble
Log S (Ali)
-0.27
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very 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)
-4.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 25081-93-0 (R,S)-3-[1-(Dimethylamino)ethyl]phenyl dimethylcarbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/25081-93-0.gif)
