CAS RN: 1311314-99-4
2-(2,3-dichlorophenyl)cyclopropanamine hydrochloride
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- Product code: starshine_CAS1311314-99-4
- Purity/Analytical Methods: >99.0%
1311314-99-4 / 2-(2,3-dichlorophenyl)cyclopropan-1-amine;hydrochloride
Basic Information
CAS
1311314-99-4
Multi CAS
No
Molecular Formula
C9H10Cl3N
Molecular Weight
238.500000
Exact Mass
236.987882
SMILES
C1C(C1N)C2=C(C(=CC=C2)Cl)Cl.Cl
InChI
InChI=1S/C9H9Cl2N.ClH/c10-7-3-1-2-5(9(7)11)6-4-8(6)12;/h1-3,6,8H,4,12H2;1H
InChIKey
OVCXBYZZPOUHKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.04
TPSA
26.02
LogP / Solubility
WLOGP
3.23
MLOGP
2.85
XLogP3
3.23
Consensus LogP
3.1
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly 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)
-1.88
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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