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CAS 1289386-42-0 2-(2,5-Dichloro-benzyloxymethyl)-piperidine hydrochloride molecular structure lightbox
CAS RN: 1289386-42-0

2-(2,5-Dichloro-benzyloxymethyl)-piperidine hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250601 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1289386-42-0
  • Purity/Analytical Methods: >99.0%
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1289386-42-0 / 2-[(2,5-dichlorophenyl)methoxymethyl]piperidine;hydrochloride

Standard CAS: 1289386-42-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1289386-42-0
Multi CAS
No
Molecular Formula
C13H18Cl3NO
Molecular Weight
310.600000
Exact Mass
309.045397
SMILES
C1CCNC(C1)COCC2=C(C=CC(=C2)Cl)Cl.Cl
InChI
InChI=1S/C13H17Cl2NO.ClH/c14-11-4-5-13(15)10(7-11)8-17-9-12-3-1-2-6-16-12;/h4-5,7,12,16H,1-3,6,8-9H2;1H
InChIKey
NZJDDYZURJEAMB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.01
TPSA
21.26

LogP / Solubility

WLOGP
4.07
MLOGP
3.6
XLogP3
4.07
Consensus LogP
3.91
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
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)
-1.72

Drug-likeness / Medicinal Chemistry

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

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