CAS RN: 129041-31-2
N,N-Bis(3-chlorobenzyl)amine
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.20250509 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTB1793
- Purity/Analytical Methods: >98.0%(GC)
129041-31-2 / 1-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]methanamine
Basic Information
CAS
129041-31-2
Multi CAS
No
Molecular Formula
C14H13Cl2N
Molecular Weight
266.200000
Exact Mass
265.042505
SMILES
C1=CC(=CC(=C1)Cl)CNCC2=CC(=CC=C2)Cl
InChI
InChI=1S/C14H13Cl2N/c15-13-5-1-3-11(7-13)9-17-10-12-4-2-6-14(16)8-12/h1-8,17H,9-10H2
InChIKey
DNKUGPCGNWRIJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
73.45
TPSA
12.03
LogP / Solubility
WLOGP
4.28
MLOGP
3.78
XLogP3
4
Consensus LogP
4.02
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
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)
-1.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
