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: 1g, 5g, 10g, 25g, 100g
- Available purity: >95%
- Inventory rows with stock: 10
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Beijing | Inquiry |
| 1g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 5g | -- | 5 In Stock | Beijing | Inquiry |
| 5g | >95% | 5 In Stock | Beijing | Inquiry |
| 10g | -- | 5 In Stock | Hong Kong | Inquiry |
| 10g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 25g | -- | 5 In Stock | Beijing | Inquiry |
| 25g | >95% | 5 In Stock | Beijing | Inquiry |
| 100g | -- | 5 In Stock | Shenzhen | Inquiry |
| 100g | >95% | 5 In Stock | Shenzhen | Inquiry |
26663-77-4 / methyl 3H-benzimidazole-5-carboxylate
Basic Information
CAS
26663-77-4
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
COC(=O)C1=CC2=C(C=C1)N=CN2
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)
InChIKey
WJHHIVYNOVTVGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.43
TPSA
54.98
LogP / Solubility
WLOGP
1.35
MLOGP
1.18
XLogP3
1.7
Consensus LogP
1.41
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-2.84
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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1-(1,2,3,6-Tetrahydro-4-pyridyl)-2-benzimidazolinone
- CAS RN: 2147-83-3
- Product Code: SSC-102927
