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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 | Beijing | Inquiry |
313548-82-2 / 2-(2-phenylethyl)-3H-benzimidazol-5-amine
Basic Information
CAS
313548-82-2
Multi CAS
No
Molecular Formula
C15H15N3
Molecular Weight
237.300000
Exact Mass
237.126597
InChI
InChI=1S/C15H15N3/c16-12-7-8-13-14(10-12)18-15(17-13)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9,16H2,(H,17,18)
InChIKey
DSEGXNNENRPZAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
74.36
TPSA
54.7
LogP / Solubility
WLOGP
2.93
MLOGP
2.58
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
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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