CAS RN: 39905-44-7
4-HEPTYLOXYANILINE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250117 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS39905-44-7
- Purity/Analytical Methods: >99.0%
39905-44-7 / 4-heptoxyaniline
Basic Information
CAS
39905-44-7
Multi CAS
No
Molecular Formula
C13H21NO
Molecular Weight
207.310000
Exact Mass
207.162314
InChI
InChI=1S/C13H21NO/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10H,2-6,11,14H2,1H3
InChIKey
LTGYTOOKQWFTQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.11
TPSA
35.25
LogP / Solubility
WLOGP
3.62
MLOGP
3.18
XLogP3
4.2
Consensus LogP
3.67
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.85
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)
-1.42
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
