CAS RN: 221290-16-0
1H-Benzimidazole-5-carbonitrile,2,3-dihydro-1-methyl-2-oxo-(9CI)
- Product code: SSC-106477
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
221290-16-0 / 1-methyl-2-oxo-3H-benzimidazole-5-carbonitrile
Basic Information
CAS
221290-16-0
Multi CAS
No
Molecular Formula
C9H7N3O
Molecular Weight
173.170000
Exact Mass
173.058912
SMILES
CN1C2=C(C=C(C=C2)C#N)NC1=O
InChI
InChI=1S/C9H7N3O/c1-12-8-3-2-6(5-10)4-7(8)11-9(12)13/h2-4H,1H3,(H,11,13)
InChIKey
XRIWVHLOLANCMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.25
TPSA
61.58
LogP / Solubility
WLOGP
0.74
MLOGP
0.65
XLogP3
0.5
Consensus LogP
0.63
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
Class (SILICOS-IT)
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)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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