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CAS 1461706-66-0 4-(1-AMINOETHYL)-3-FLUOROBENZONITRILE HCl molecular structure lightbox
CAS RN: 1461706-66-0

4-(1-AMINOETHYL)-3-FLUOROBENZONITRILE HCl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1461706-66-0
  • Purity/Analytical Methods: >99.0%
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1461706-66-0 / 4-(1-aminoethyl)-3-fluorobenzonitrile;hydrochloride

Standard CAS: 1461706-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1461706-66-0
Multi CAS
No
Molecular Formula
C9H10ClFN2
Molecular Weight
200.640000
Exact Mass
200.051654
SMILES
CC(C1=C(C=C(C=C1)C#N)F)N.Cl
InChI
InChI=1S/C9H9FN2.ClH/c1-6(12)8-3-2-7(5-11)4-9(8)10;/h2-4,6H,12H2,1H3;1H
InChIKey
IPHUUNLWRXSURM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.97
TPSA
49.81

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2.14
Consensus LogP
2.05
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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