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CAS 199672-06-5 1-(4-FLUORO-BENZYL)-PIPERAZINE 2HCL molecular structure lightbox
CAS RN: 199672-06-5

1-(4-FLUORO-BENZYL)-PIPERAZINE 2HCL

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Batchno.20251018 20mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS199672-06-5
  • Purity/Analytical Methods: >99.0%
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199672-06-5 / 1-[(4-fluorophenyl)methyl]piperazine;dihydrochloride

Standard CAS: 199672-06-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
199672-06-5
Multi CAS
No
Molecular Formula
C11H17Cl2FN2
Molecular Weight
267.170000
Exact Mass
266.075282
SMILES
C1CN(CCN1)CC2=CC=C(C=C2)F.Cl.Cl
InChI
InChI=1S/C11H15FN2.2ClH/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;;/h1-4,13H,5-9H2;2*1H
InChIKey
LEYGHHPTNYWQEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.04
TPSA
15.27

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.07
Consensus LogP
1.99
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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