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CAS 1016745-43-9 1-[(6-chloropyridin-3-yl)methyl]-4-ethylpiperazine molecular structure lightbox
CAS RN: 1016745-43-9

1-[(6-chloropyridin-3-yl)methyl]-4-ethylpiperazine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260512 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1016745-43-9
  • Purity/Analytical Methods: >99.0%
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1016745-43-9 / 1-[(6-chloro-3-pyridinyl)methyl]-4-ethylpiperazine

1-[(6-CHLOROPYRIDIN-3-YL)METHYL]-4-ETHYLPIPERAZINE | 1-((6-Chloropyridin-3-yl)methyl)-4-ethylpiperazine | Piperazine, 1-[(6-chloro-3-pyridinyl)methyl]-4-ethyl-

Standard CAS: 1016745-43-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1016745-43-9
Multi CAS
No
Molecular Formula
C12H18ClN3
Molecular Weight
239.740000
Exact Mass
239.118925
SMILES
CCN1CCN(CC1)CC2=CN=C(C=C2)Cl
InChI
InChI=1S/C12H18ClN3/c1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h3-4,9H,2,5-8,10H2,1H3
InChIKey
KKMXNCSANLDBQL-UHFFFAOYSA-N
Synonyms
1-[(6-CHLOROPYRIDIN-3-YL)METHYL]-4-ETHYLPIPERAZINE 1-((6-Chloropyridin-3-yl)methyl)-4-ethylpiperazine Piperazine, 1-[(6-chloro-3-pyridinyl)methyl]-4-ethyl- MFCD09804878 SCHEMBL21161033

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
66.64
TPSA
19.37

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.8
Consensus LogP
1.77
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

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
1.5

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