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CAS 399016-75-2 N-(2-(4-BROMOPHENOXY)ETHYL)PIPERIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 399016-75-2

N-(2-(4-BROMOPHENOXY)ETHYL)PIPERIDINE HYDROCHLORIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250925 500g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS399016-75-2
  • Purity/Analytical Methods: >99.0%
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399016-75-2 / 1-[2-(4-bromophenoxy)ethyl]piperidine;hydrochloride

Standard CAS: 399016-75-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
399016-75-2
Multi CAS
No
Molecular Formula
C13H19BRCLNO
Molecular Weight
320.650000
Exact Mass
319.033850
InChI
InChI=1S/C13H18BrNO.ClH/c14-12-4-6-13(7-5-12)16-11-10-15-8-2-1-3-9-15;/h4-7H,1-3,8-11H2;1H
InChIKey
HOOPMVUBXCASRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.18
TPSA
12.47

LogP / Solubility

WLOGP
3.74
MLOGP
3.3
XLogP3
3.74
Consensus LogP
3.59
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

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

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