CAS RN: 90562-30-4
2-(4-Chloro-phenyl)-cyclopropylamine hydrochloride
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS90562-30-4
- Purity/Analytical Methods: >99.0%
90562-30-4 / 2-(4-chlorophenyl)cyclopropan-1-amine;hydrochloride
Basic Information
CAS
90562-30-4
Multi CAS
No
Molecular Formula
C9H11CL2N
Molecular Weight
204.090000
Exact Mass
203.026855
InChI
InChI=1S/C9H10ClN.ClH/c10-7-3-1-6(2-4-7)8-5-9(8)11;/h1-4,8-9H,5,11H2;1H
InChIKey
PARPLJNCMHCNAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.03
TPSA
26.02
LogP / Solubility
WLOGP
2.58
MLOGP
2.27
XLogP3
2.58
Consensus LogP
2.48
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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