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: 0.025g
- 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 |
|---|---|---|---|---|
| 0.025g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
59245-36-2 / (1E,2S,3S,4S)-1-(phenylhydrazinylidene)pentane-2,3,4-triol
Basic Information
CAS
59245-36-2
Multi CAS
Yes
Molecular Formula
C11H16N2O3
Molecular Weight
224.260000
Exact Mass
224.116092
InChI
InChI=1S/C11H16N2O3/c1-8(14)11(16)10(15)7-12-13-9-5-3-2-4-6-9/h2-8,10-11,13-16H,1H3/b12-7+/t8-,10-,11-/m0/s1
InChIKey
BIVHIDUIIIYYKK-BOAFTQECSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
62.25
TPSA
85.08
LogP / Solubility
WLOGP
0.19
MLOGP
0.17
XLogP3
0.9
Consensus LogP
0.42
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.96
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
3
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