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CAS 1353951-89-9 2-Chloro-N-piperidin-4-yl-isonicotinaMide hydrochloride molecular structure lightbox
CAS RN: 1353951-89-9

2-Chloro-N-piperidin-4-yl-isonicotinaMide hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260201 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1353951-89-9
  • Purity/Analytical Methods: >99.0%
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1353951-89-9 / 2-chloro-N-piperidin-4-ylpyridine-4-carboxamide;hydrochloride

Standard CAS: 1353951-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353951-89-9
Multi CAS
No
Molecular Formula
C11H15Cl2N3O
Molecular Weight
276.160000
Exact Mass
275.059218
SMILES
C1CNCCC1NC(=O)C2=CC(=NC=C2)Cl.Cl
InChI
InChI=1S/C11H14ClN3O.ClH/c12-10-7-8(1-6-14-10)11(16)15-9-2-4-13-5-3-9;/h1,6-7,9,13H,2-5H2,(H,15,16);1H
InChIKey
DJYYSRFQEBWLKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.85
TPSA
54.02

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.64
Consensus LogP
1.58
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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