CAS RN: 192441-86-4
METHYL 3-NITRO-4-PIPERAZINOBENZENECARBOXYLATE
- Product code: SSC-090063
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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Beijing | Inquiry |
192441-86-4 / methyl 3-nitro-4-piperazin-1-ylbenzoate
Basic Information
CAS
192441-86-4
Multi CAS
No
Molecular Formula
C12H15N3O4
Molecular Weight
265.260000
Exact Mass
265.106256
SMILES
COC(=O)C1=CC(=C(C=C1)N2CCNCC2)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O4/c1-19-12(16)9-2-3-10(11(8-9)15(17)18)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
InChIKey
YKSGLWWWNVWICU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
69.52
TPSA
84.71
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
1.1
Consensus LogP
0.86
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.78
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
1.5
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