CAS RN: 20497-95-4
METHYL 3-NITROPROPIONATE 97
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.20250111 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-096423
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
- Available purity: >95%
- 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.
20497-95-4 / methyl 3-nitropropanoate
Basic Information
CAS
20497-95-4
Multi CAS
No
Molecular Formula
C4H7NO4
Molecular Weight
133.100000
Exact Mass
133.037508
SMILES
COC(=O)CC[N+](=O)[O-]
InChI
InChI=1S/C4H7NO4/c1-9-4(6)2-3-5(7)8/h2-3H2,1H3
InChIKey
PVOVDKWDSQCJAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
28.49
TPSA
69.44
LogP / Solubility
WLOGP
-0.17
MLOGP
-0.16
XLogP3
-0.1
Consensus LogP
-0.14
Log S (ESOL)
-0.36
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very 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)
-3.66
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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