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: 5g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
6264-66-0 / 4-(4-aminophenoxy)benzene-1,2-diamine
Basic Information
CAS
6264-66-0
Multi CAS
Yes
Molecular Formula
C12H13N3O
Molecular Weight
215.250000
Exact Mass
215.105862
InChI
InChI=1S/C12H13N3O/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,13-15H2
InChIKey
MPKIJEUTPZPJFP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
66.2
TPSA
87.29
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
1.5
Consensus LogP
1.9
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
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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