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: ≥99%
- 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 | ≥99% | 0 Out of Stock | Shanghai | Inquiry |
39905-57-2 / 4-hexoxyaniline
Basic Information
CAS
39905-57-2
Multi CAS
No
Molecular Formula
C12H19NO
Molecular Weight
193.280000
Exact Mass
193.146664
InChI
InChI=1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3
InChIKey
DJRKHTCUXRGYEU-UHFFFAOYSA-N
Physical Properties
Physical Description
Off-white powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.49
TPSA
35.25
LogP / Solubility
WLOGP
3.23
MLOGP
2.84
XLogP3
3.7
Consensus LogP
3.26
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
