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 |
54760-75-7 / 4-[(E)-2-(4-aminophenyl)ethenyl]aniline;dihydrochloride
Basic Information
CAS
54760-75-7
Multi CAS
Yes
Molecular Formula
C14H16CL2N2
Molecular Weight
283.200000
Exact Mass
282.069054
InChI
InChI=1S/C14H14N2.2ClH/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12;;/h1-10H,15-16H2;2*1H/b2-1+;;
InChIKey
QHDAFTKIEDDTPV-SEPHDYHBSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
85.13
TPSA
52.04
LogP / Solubility
WLOGP
3.87
MLOGP
3.41
XLogP3
3.87
Consensus LogP
3.72
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7
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
1.5
