CAS RN: 13078-13-2
N-(m-Tolyl)piperazine Dihydrochloride
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.20260121 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTT1310
- Purity/Analytical Methods: >96.0%(T)
13078-13-2 / 1-(3-methylphenyl)piperazine;dihydrochloride
Basic Information
CAS
13078-13-2
Multi CAS
No
Molecular Formula
C11H18Cl2N2
Molecular Weight
249.180000
Exact Mass
248.084704
SMILES
CC1=CC(=CC=C1)N2CCNCC2.Cl.Cl
InChI
InChI=1S/C11H16N2.2ClH/c1-10-3-2-4-11(9-10)13-7-5-12-6-8-13;;/h2-4,9,12H,5-8H2,1H3;2*1H
InChIKey
QJNWTYUDISMTMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.76
TPSA
15.27
LogP / Solubility
WLOGP
2.25
MLOGP
1.98
XLogP3
2.25
Consensus LogP
2.16
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-2.64
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
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
