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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1807530-10-4 / 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanal
Basic Information
CAS
1807530-10-4
Multi CAS
No
Molecular Formula
C9H17N3O4
Molecular Weight
231.250000
Exact Mass
231.121906
SMILES
C(COCCOCCOCCN=[N+]=[N-])C=O
InChI
InChI=1S/C9H17N3O4/c10-12-11-2-5-15-7-9-16-8-6-14-4-1-3-13/h3H,1-2,4-9H2
InChIKey
NYVGWHGMRDHPFF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.89
Rotatable bonds
12
H-bond acceptors
5
Molar refractivity
57.15
TPSA
93.52
LogP / Solubility
WLOGP
0.94
MLOGP
0.83
XLogP3
0.1
Consensus LogP
0.62
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly 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)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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