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CAS 2703756-95-8 1-(NAPHTHALEN-2-YL)BUT-3-EN-1-AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 2703756-95-8

1-(NAPHTHALEN-2-YL)BUT-3-EN-1-AMINE HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250720 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2703756-95-8
  • Purity/Analytical Methods: >99.0%
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2703756-95-8 / 1-naphthalen-2-ylbut-3-en-1-amine;hydrochloride

Standard CAS: 2703756-95-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2703756-95-8
Multi CAS
No
Molecular Formula
C14H16ClN
Molecular Weight
233.730000
Exact Mass
233.097127
SMILES
C=CCC(C1=CC2=CC=CC=C2C=C1)N.Cl
InChI
InChI=1S/C14H15N.ClH/c1-2-5-14(15)13-9-8-11-6-3-4-7-12(11)10-13;/h2-4,6-10,14H,1,5,15H2;1H
InChIKey
AIMNGNRHUDXGRE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
72.94
TPSA
26.02

LogP / Solubility

WLOGP
3.84
MLOGP
3.38
XLogP3
3.84
Consensus LogP
3.69
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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