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 |
56897-53-1 / 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
Basic Information
CAS
56897-53-1
Multi CAS
Yes
Molecular Formula
C8H14N4O
Molecular Weight
182.220000
Exact Mass
182.116761
InChI
InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)
InChIKey
ANRUJJLGVODXIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
48.97
TPSA
83.8
LogP / Solubility
WLOGP
-0.58
MLOGP
-0.51
XLogP3
-1.5
Consensus LogP
-0.86
Log S (ESOL)
-0.56
Class (ESOL)
Very soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.96
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.25
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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