![CAS 1049755-55-6 4-[(2,4-dimethylphenyl)sulfanyl]aniline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB21742255.gif)
CAS RN: 1049755-55-6
4-[(2,4-dimethylphenyl)sulfanyl]aniline
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.20250113 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1049755-55-6
- Purity/Analytical Methods: >99.0%
1049755-55-6 / 4-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride
4-[(2,4-dimethylphenyl)thio]aniline hydrochloride | 4-((2,4-Dimethylphenyl)thio)aniline Hydrochloride | RefChem:508900
Basic Information
CAS
1049755-55-6
Multi CAS
Yes
Molecular Formula
C14H16ClNS
Molecular Weight
265.800000
Exact Mass
265.069198
SMILES
CC1=CC(=C(C=C1)SC2=CC=C(C=C2)N)C.Cl
InChI
InChI=1S/C14H15NS.ClH/c1-10-3-8-14(11(2)9-10)16-13-6-4-12(15)5-7-13;/h3-9H,15H2,1-2H3;1H
InChIKey
DLQYXWSCPPGOJA-UHFFFAOYSA-N
Synonyms
4-[(2,4-dimethylphenyl)thio]aniline hydrochloride
4-((2,4-Dimethylphenyl)thio)aniline Hydrochloride
RefChem:508900
101-945-2
4-[(2,4-dimethylphenyl)sulfanyl]aniline hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
78.14
TPSA
26.02
LogP / Solubility
WLOGP
4.46
MLOGP
3.93
XLogP3
4.46
Consensus LogP
4.28
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.18
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
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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