![CAS 1086392-56-4 8-Chloro-1,2,3,4-tetrahydro-[1,7]naphthyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1086392-56-4.gif)
CAS RN: 1086392-56-4
8-Chloro-1,2,3,4-tetrahydro-[1,7]naphthyridine
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- Product code: starshine_CAS1086392-56-4
- Purity/Analytical Methods: >99.0%
1086392-56-4 / 8-chloro-1,2,3,4-tetrahydro-1,7-naphthyridine
8-CHLORO-1,2,3,4-TETRAHYDRO-1,7-NAPHTHYRIDINE | 8-Chloro-1,2,3,4-tetrahydro-[1,7]naphthyridine | MFCD11506142
Basic Information
CAS
1086392-56-4
Multi CAS
No
Molecular Formula
C8H9ClN2
Molecular Weight
168.620000
Exact Mass
168.045426
SMILES
C1CC2=C(C(=NC=C2)Cl)NC1
InChI
InChI=1S/C8H9ClN2/c9-8-7-6(3-5-11-8)2-1-4-10-7/h3,5,10H,1-2,4H2
InChIKey
CTVWMAXLCADLIO-UHFFFAOYSA-N
Synonyms
8-CHLORO-1,2,3,4-TETRAHYDRO-1,7-NAPHTHYRIDINE
8-Chloro-1,2,3,4-tetrahydro-[1,7]naphthyridine
MFCD11506142
AKOS006323549
AB64129
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.38
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.06
TPSA
24.92
LogP / Solubility
WLOGP
2.09
MLOGP
1.84
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately 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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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