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 | Shenzhen | Inquiry |
128013-61-6 / ethyl 3-(nitromethyl)hexanoate
Basic Information
CAS
128013-61-6
Multi CAS
No
Molecular Formula
C9H17NO4
Molecular Weight
203.240000
Exact Mass
203.115758
SMILES
CCCC(CC(=O)OCC)C[N+](=O)[O-]
InChI
InChI=1S/C9H17NO4/c1-3-5-8(7-10(12)13)6-9(11)14-4-2/h8H,3-7H2,1-2H3
InChIKey
CRUVGEHKMFFRSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
51.51
TPSA
69.44
LogP / Solubility
WLOGP
1.63
MLOGP
1.44
XLogP3
1.9
Consensus LogP
1.66
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly 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)
-2.8
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
2
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