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 |
5875-06-9 / 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;hydrochloride
Basic Information
CAS
5875-06-9
Multi CAS
Yes
Molecular Formula
C16H27CLN2O3
Molecular Weight
330.800000
Exact Mass
330.171020
InChI
InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H
InChIKey
BFUUJUGQJUTPAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.96
TPSA
64.79
LogP / Solubility
WLOGP
2.98
MLOGP
2.64
XLogP3
2.98
Consensus LogP
2.87
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
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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