CAS RN: 659-41-6
4-Fluorobenzylamine Hydrochloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTF1255
- Purity/Analytical Methods: >98.0%(T)(HPLC)
659-41-6 / (4-fluorophenyl)methanamine;hydrochloride
Basic Information
CAS
659-41-6
Multi CAS
No
Molecular Formula
C7H9CLFN
Molecular Weight
161.600000
Exact Mass
161.040755
InChI
InChI=1S/C7H8FN.ClH/c8-7-3-1-6(5-9)2-4-7;/h1-4H,5,9H2;1H
InChIKey
TXMNQIDABVFSRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.54
TPSA
26.02
LogP / Solubility
WLOGP
1.71
MLOGP
1.5
XLogP3
1.71
Consensus LogP
1.64
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
