CAS RN: 66108-85-8
2H-Benzimidazol-2-one,1,3-dihydro-1-methyl-5-nitro-(9CI)
- Product code: SSC-175759
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
66108-85-8 / 3-methyl-6-nitro-1H-benzimidazol-2-one
Basic Information
CAS
66108-85-8
Multi CAS
Yes
Molecular Formula
C8H7N3O3
Molecular Weight
193.160000
Exact Mass
193.048741
InChI
InChI=1S/C8H7N3O3/c1-10-7-3-2-5(11(13)14)4-6(7)9-8(10)12/h2-4H,1H3,(H,9,12)
InChIKey
PXNJJNDWAPIHSS-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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