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CAS 21917-86-2 7,8-DIHYDROISOQUINOLIN-5(6H)-ONE molecular structure lightbox
CAS RN: 21917-86-2

7,8-DIHYDROISOQUINOLIN-5(6H)-ONE

  • Product code: SSC-105482
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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 21917-86-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

21917-86-2 / 7,8-dihydro-6H-isoquinolin-5-one

Standard CAS: 21917-86-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21917-86-2
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
C1CC2=C(C=CN=C2)C(=O)C1
InChI
InChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h4-6H,1-3H2
InChIKey
AGSMKBYNAKIVTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
41.51
TPSA
29.96

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
1
Consensus LogP
1.33
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-2.48

Drug-likeness / Medicinal Chemistry

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

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