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CAS 1234616-32-0 4-chloro-7-fluor-1,8-naphthyridine-3-carbonitrile molecular structure lightbox
CAS RN: 1234616-32-0

4-chloro-7-fluor-1,8-naphthyridine-3-carbonitrile

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Batchno.20260215 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1234616-32-0
  • Purity/Analytical Methods: >99.0%
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1234616-32-0 / 4,7-dichloro-1,8-naphthyridine-3-carbonitrile

Standard CAS: 1234616-32-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1234616-32-0
Multi CAS
No
Molecular Formula
C9H3Cl2N3
Molecular Weight
224.040000
Exact Mass
222.970403
SMILES
C1=CC(=NC2=NC=C(C(=C21)Cl)C#N)Cl
InChI
InChI=1S/C9H3Cl2N3/c10-7-2-1-6-8(11)5(3-12)4-13-9(6)14-7/h1-2,4H
InChIKey
MEFSGEHETMCLGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
H-bond acceptors
3
Molar refractivity
54.27
TPSA
49.57

LogP / Solubility

WLOGP
2.81
MLOGP
2.47
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

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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