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 | Shenzhen | Inquiry |
21823-25-6 / (2-imino-4,6-dioxo-1,3-diazinan-5-yl)urea
Basic Information
CAS
21823-25-6
Multi CAS
No
Molecular Formula
C5H7N5O3
Molecular Weight
185.140000
Exact Mass
185.054889
SMILES
C1(C(=O)NC(=N)NC1=O)NC(=O)N
InChI
InChI=1S/C5H7N5O3/c6-4-9-2(11)1(3(12)10-4)8-5(7)13/h1H,(H3,7,8,13)(H3,6,9,10,11,12)
InChIKey
NCULITOVIKCFNW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
5
Molar refractivity
40.52
TPSA
137.17
LogP / Solubility
WLOGP
-2.8
MLOGP
-2.46
XLogP3
-2.2
Consensus LogP
-2.49
Log S (ESOL)
0.84
Class (ESOL)
Highly soluble
Log S (Ali)
0.94
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.34
Class (SILICOS-IT)
Highly 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)
-5.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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(S)-3-AMINO-5-PHENYLPENTANOIC ACID HYDROCHLORIDE
- CAS RN: 218278-62-7
- Product Code: SSC-105241
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