CAS RN: 2198-59-6
4-Aminodiphenylamine Hydrochloride
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-105716
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2198-59-6 / 4-N-phenylbenzene-1,4-diamine;hydrochloride
Basic Information
CAS
2198-59-6
Multi CAS
No
Molecular Formula
C12H13ClN2
Molecular Weight
220.700000
Exact Mass
220.076726
SMILES
C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl
InChI
InChI=1S/C12H12N2.ClH/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;/h1-9,14H,13H2;1H
InChIKey
PNEVDCGZQWFIKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.83
TPSA
38.05
LogP / Solubility
WLOGP
3.43
MLOGP
3.02
XLogP3
3.43
Consensus LogP
3.29
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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