CAS RN: 1024204-82-7
2,6-dichloro-N-(3-chlorobenzyl)aniline
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251212 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1024204-82-7
- Purity/Analytical Methods: >99.0%
1024204-82-7 / 2,6-dichloro-N-[(3-chlorophenyl)methyl]aniline
2,6-dichloro-N-[(3-chlorophenyl)methyl]aniline | 2,6-Dichloro-N-(3-chlorobenzyl)aniline | MFCD06408078
Basic Information
CAS
1024204-82-7
Multi CAS
No
Molecular Formula
C13H10Cl3N
Molecular Weight
286.600000
Exact Mass
284.987882
SMILES
C1=CC(=CC(=C1)Cl)CNC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C13H10Cl3N/c14-10-4-1-3-9(7-10)8-17-13-11(15)5-2-6-12(13)16/h1-7,17H,8H2
InChIKey
MKSHLIYVZAWJAV-UHFFFAOYSA-N
Synonyms
2,6-dichloro-N-[(3-chlorophenyl)methyl]aniline
2,6-Dichloro-N-(3-chlorobenzyl)aniline
MFCD06408078
AKOS014804984
AS-66888
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
75.24
TPSA
12.03
LogP / Solubility
WLOGP
5.26
MLOGP
4.64
XLogP3
5.3
Consensus LogP
5.07
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.25
Class (SILICOS-IT)
Insoluble
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)
-0.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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