CAS RN: 24133-87-7
2H-Benzimidazol-2-one,1,3-dihydro-1-methyl-7-nitro-(9CI)
- Product code: SSC-117729
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
24133-87-7 / 3-methyl-4-nitro-1H-benzimidazol-2-one
Basic Information
CAS
24133-87-7
Multi CAS
No
Molecular Formula
C8H7N3O3
Molecular Weight
193.160000
Exact Mass
193.048741
SMILES
CN1C2=C(C=CC=C2[N+](=O)[O-])NC1=O
InChI
InChI=1S/C8H7N3O3/c1-10-7-5(9-8(10)12)3-2-4-6(7)11(13)14/h2-4H,1H3,(H,9,12)
InChIKey
OXVKZFNTJAILFI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.19
TPSA
80.93
LogP / Solubility
WLOGP
0.77
MLOGP
0.68
XLogP3
0.6
Consensus LogP
0.68
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-3.35
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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