CAS RN: 811842-36-1
3-(3-Methoxyphenyl)aniline, HCl
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250208 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS811842-36-1
- Purity/Analytical Methods: >99.0%
811842-36-1 / 3-(3-methoxyphenyl)aniline;hydrochloride
Basic Information
CAS
811842-36-1
Multi CAS
No
Molecular Formula
C13H14CLNO
Molecular Weight
235.710000
Exact Mass
235.076392
InChI
InChI=1S/C13H13NO.ClH/c1-15-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10;/h2-9H,14H2,1H3;1H
InChIKey
DXSJOFVGCVBEEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.09
TPSA
35.25
LogP / Solubility
WLOGP
3.37
MLOGP
2.97
XLogP3
3.37
Consensus LogP
3.24
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
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)
-1.77
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
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