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CAS 210539-03-0 6-BENZYL-3,4,5,6,7,8-HEXAHYDRO-1,6-NAPHTHYRIDIN-2(1H)-ONE molecular structure lightbox
CAS RN: 210539-03-0

6-BENZYL-3,4,5,6,7,8-HEXAHYDRO-1,6-NAPHTHYRIDIN-2(1H)-ONE

  • Product code: SSC-100294
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 210539-03-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

210539-03-0 / 6-benzyl-1,3,4,5,7,8-hexahydro-1,6-naphthyridin-2-one

Standard CAS: 210539-03-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210539-03-0
Multi CAS
No
Molecular Formula
C15H18N2O
Molecular Weight
242.320000
Exact Mass
242.141913
SMILES
C1CC(=O)NC2=C1CN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C15H18N2O/c18-15-7-6-13-11-17(9-8-14(13)16-15)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,18)
InChIKey
SZWKETFREPZUDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.74
TPSA
32.34

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
0.9
Consensus LogP
1.59
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-2.74

Drug-likeness / Medicinal Chemistry

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

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