CAS RN: 1052538-72-3
3-Chloro-4-(4-Methylpiperazin-1-yl)aniline hydrochloride
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1052538-72-3
- Purity/Analytical Methods: >99.0%
1052538-72-3 / 3-chloro-4-(4-methylpiperazin-1-yl)aniline;hydrochloride
3-chloro-4-(4-methylpiperazin-1-yl)aniline hydrochloride | 3-CHLORO-4-(4-METHYL-PIPERAZIN-1-YL)-PHENYLAMINE HYDROCHLORIDE | MFCD11506491
Basic Information
CAS
1052538-72-3
Multi CAS
No
Molecular Formula
C11H17Cl2N3
Molecular Weight
262.180000
Exact Mass
261.079953
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)N)Cl.Cl
InChI
InChI=1S/C11H16ClN3.ClH/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12;/h2-3,8H,4-7,13H2,1H3;1H
InChIKey
OGALTJHGPZGBRS-UHFFFAOYSA-N
Synonyms
3-chloro-4-(4-methylpiperazin-1-yl)aniline hydrochloride
3-CHLORO-4-(4-METHYL-PIPERAZIN-1-YL)-PHENYLAMINE HYDROCHLORIDE
MFCD11506491
3-chloro-4-(4-methylpiperazin-1-yl)aniline;hydrochloride
3-Chloro-4-(4-methyl-piperazin-1-yl)-phenylaminehydrochloride
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.82
TPSA
32.5
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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