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CAS 115338-32-4 1-[2-METHOXYPHENYL]-4-[4-(2-PHTHALIMIDO)-BUTYL]PIPERAZINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 115338-32-4

1-[2-METHOXYPHENYL]-4-[4-(2-PHTHALIMIDO)-BUTYL]PIPERAZINE HYDROCHLORIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250826 10mg / 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS115338-32-4
  • Purity/Analytical Methods: >99.0%
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115338-32-4 / 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrobromide

NAN-190 hydrobromide | 919U0E9M3P | 1-(2-Methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine hydrobromide

Standard CAS: 115338-32-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115338-32-4
Multi CAS
Yes
Molecular Formula
C23H28BrN3O3
Molecular Weight
474.400000
Exact Mass
473.131400
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O.Br
InChI
InChI=1S/C23H27N3O3.BrH/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28;/h2-5,8-11H,6-7,12-17H2,1H3;1H
InChIKey
AXRUEPFPTQYHQD-UHFFFAOYSA-N
Synonyms
NAN-190 hydrobromide 919U0E9M3P 1-(2-Methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine hydrobromide DTXSID5042588 1H-Isoindole-1,3(2H)-dione, 2-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-, monohydrobromide

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
123.01
TPSA
53.09

LogP / Solubility

WLOGP
3.47
MLOGP
3.09
XLogP3
3.47
Consensus LogP
3.34
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
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] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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