CAS RN: 865774-07-8
1H-Imidazole-1-acetic acid, α,α-dimethyl-4-nitro-, methyl ester
- Product code: SSC-195749
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
865774-07-8 / methyl 2-methyl-2-(4-nitroimidazol-1-yl)propanoate
Basic Information
CAS
865774-07-8
Multi CAS
No
Molecular Formula
C8H11N3O4
Molecular Weight
213.190000
Exact Mass
213.074956
InChI
InChI=1S/C8H11N3O4/c1-8(2,7(12)15-3)10-4-6(9-5-10)11(13)14/h4-5H,1-3H3
InChIKey
MMZRRMWHKGPBGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
50.22
TPSA
87.26
LogP / Solubility
WLOGP
0.7
MLOGP
0.62
XLogP3
0.8
Consensus LogP
0.71
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
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)
-3.52
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
1.5
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