CAS RN: 1258651-83-0
2-(3-Fluorophenyl)cyclopropanamine hydrochloride
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1258651-83-0
- Purity/Analytical Methods: >99.0%
1258651-83-0 / 2-(3-fluorophenyl)cyclopropan-1-amine;hydrochloride
Basic Information
CAS
1258651-83-0
Multi CAS
No
Molecular Formula
C9H11ClFN
Molecular Weight
187.640000
Exact Mass
187.056405
SMILES
C1C(C1N)C2=CC(=CC=C2)F.Cl
InChI
InChI=1S/C9H10FN.ClH/c10-7-3-1-2-6(4-7)8-5-9(8)11;/h1-4,8-9H,5,11H2;1H
InChIKey
HZAULGOGPQNNCA-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
48.98
TPSA
26.02
LogP / Solubility
WLOGP
2.06
MLOGP
1.81
XLogP3
2.06
Consensus LogP
1.98
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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