CAS RN: 1092013-22-3
1,3,5-Trimethyl-6-nitro-1,3-dihydro-benzoimidazol-2-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251202 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1092013-22-3
- Purity/Analytical Methods: >99.0%
1092013-22-3 / 1,3,5-trimethyl-6-nitrobenzimidazol-2-one
1,3,5-Trimethyl-6-nitro-1,3-dihydro-2H-benzo[d]imidazol-2-one | 1,3,5-Trimethyl-6-nitro-1H-benzo[d]imidazol-2(3H)-one | MFCD13899598
Basic Information
CAS
1092013-22-3
Multi CAS
No
Molecular Formula
C10H11N3O3
Molecular Weight
221.210000
Exact Mass
221.080041
SMILES
CC1=CC2=C(C=C1[N+](=O)[O-])N(C(=O)N2C)C
InChI
InChI=1S/C10H11N3O3/c1-6-4-8-9(5-7(6)13(15)16)12(3)10(14)11(8)2/h4-5H,1-3H3
InChIKey
OMPYKGLOVBKBOF-UHFFFAOYSA-N
Synonyms
1,3,5-Trimethyl-6-nitro-1,3-dihydro-2H-benzo[d]imidazol-2-one
1,3,5-Trimethyl-6-nitro-1H-benzo[d]imidazol-2(3H)-one
MFCD13899598
SCHEMBL30349789
1,3,5-Trimethyl-6-nitro-1,3-dihydro-benzoimidazol-2-one
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
59.55
TPSA
70.07
LogP / Solubility
WLOGP
1.09
MLOGP
0.96
XLogP3
1.1
Consensus LogP
1.05
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29
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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