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CAS 132813-14-0 2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine molecular structure lightbox
CAS RN: 132813-14-0

2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260516 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS132813-14-0
  • Purity/Analytical Methods: >99.0%
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132813-14-0 / 2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Standard CAS: 132813-14-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132813-14-0
Multi CAS
No
Molecular Formula
C17H17ClFN
Molecular Weight
289.800000
Exact Mass
289.103355
SMILES
C1CCCC2=C(CC1)C(=CC(=N2)Cl)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H17ClFN/c18-17-11-15(12-7-9-13(19)10-8-12)14-5-3-1-2-4-6-16(14)20-17/h7-11H,1-6H2
InChIKey
PWYYKWZKLRXRSM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
80.52
TPSA
12.89

LogP / Solubility

WLOGP
5.2
MLOGP
4.59
XLogP3
5.9
Consensus LogP
5.23
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
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)
-0.8

Drug-likeness / Medicinal Chemistry

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

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