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 |
136533-09-0 / 2-[2-(dibenzylamino)ethoxy]ethanol
Basic Information
CAS
136533-09-0
Multi CAS
No
Molecular Formula
C18H23NO2
Molecular Weight
285.400000
Exact Mass
285.172879
SMILES
C1=CC=C(C=C1)CN(CCOCCO)CC2=CC=CC=C2
InChI
InChI=1S/C18H23NO2/c20-12-14-21-13-11-19(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-10,20H,11-16H2
InChIKey
QLMUDNFDCHOWRU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.9
TPSA
32.7
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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