CAS RN: 71591-87-2
2,4-Pentanedione, 3-(aminomethylene)- (6CI,7CI,9CI)
- Product code: SSC-181163
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 |
71591-87-2 / (Z)-4-hydroxy-3-methanimidoylpent-3-en-2-one
Basic Information
CAS
71591-87-2
Multi CAS
Yes
Molecular Formula
C6H9NO2
Molecular Weight
127.140000
Exact Mass
127.063329
InChI
InChI=1S/C6H9NO2/c1-4(8)6(3-7)5(2)9/h3,7-8H,1-2H3/b6-4-,7-3?
InChIKey
BMGPWEKVYXCJFY-XINLLTGXSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
34.79
TPSA
61.15
LogP / Solubility
WLOGP
1.06
MLOGP
0.92
XLogP3
0.5
Consensus LogP
0.83
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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