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CAS 104113-71-5 1-(1-NAPHTHYL)PIPERAZINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 104113-71-5

1-(1-NAPHTHYL)PIPERAZINE HYDROCHLORIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251122 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS104113-71-5
  • Purity/Analytical Methods: >99.0%
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104113-71-5 / 1-naphthalen-1-ylpiperazine;hydrochloride

1-(1-Naphthyl)piperazine hydrochloride | 1-(Naphthalen-1-yl)piperazine hydrochloride | 1-(1-Naphthyl)piperazine (hydrochloride)

Standard CAS: 104113-71-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104113-71-5
Multi CAS
Yes
Molecular Formula
C14H17ClN2
Molecular Weight
248.750000
Exact Mass
248.108026
SMILES
C1CN(CCN1)C2=CC=CC3=CC=CC=C32.Cl
InChI
InChI=1S/C14H16N2.ClH/c1-2-6-13-12(4-1)5-3-7-14(13)16-10-8-15-9-11-16;/h1-7,15H,8-11H2;1H
InChIKey
ZYVYPNZFOCZLEM-UHFFFAOYSA-N
Synonyms
1-(1-Naphthyl)piperazine hydrochloride 1-(Naphthalen-1-yl)piperazine hydrochloride 1-(1-Naphthyl)piperazine (hydrochloride) 1-(Naphth-1-yl)piperazine diHCl MFCD00055161

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.28
TPSA
15.27

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
2.67
Consensus LogP
2.57
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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