CAS RN: 85330-50-3
2H-Benzimidazol-2-one,1,3-dihydro-4-nitro-(9CI)
- Product code: SSC-193686
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 | Hong Kong | Inquiry |
85330-50-3 / 4-nitro-1,3-dihydrobenzimidazol-2-one
Basic Information
CAS
85330-50-3
Multi CAS
Yes
Molecular Formula
C7H5N3O3
Molecular Weight
179.130000
Exact Mass
179.033091
InChI
InChI=1S/C7H5N3O3/c11-7-8-4-2-1-3-5(10(12)13)6(4)9-7/h1-3H,(H2,8,9,11)
InChIKey
NEXYNHXFBYYIHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.57
TPSA
91.79
LogP / Solubility
WLOGP
0.76
MLOGP
0.67
XLogP3
0.4
Consensus LogP
0.61
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-3.27
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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- CAS RN: 85345-11-5
- Product Code: starshine_CAS85345-11-5
- Purity/Analytical method: >99.0%
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