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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
52099-72-6 / 3-prop-1-en-2-yl-1H-benzimidazol-2-one
Basic Information
CAS
52099-72-6
Multi CAS
Yes
Molecular Formula
C10H10N2O
Molecular Weight
174.200000
Exact Mass
174.079313
InChI
InChI=1S/C10H10N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,1H2,2H3,(H,11,13)
InChIKey
XFASJWLBXHWUMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.56
TPSA
37.79
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.6
Consensus LogP
1.67
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
