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CAS 22817-26-1 2,3-DIHYDRO-1H-BENZ[DE]ISOQUINOLINE molecular structure lightbox
CAS RN: 22817-26-1

2,3-DIHYDRO-1H-BENZ[DE]ISOQUINOLINE

  • Product code: SSC-111056
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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 22817-26-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

22817-26-1 / 2,3-dihydro-1H-benzo[de]isoquinoline

Standard CAS: 22817-26-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22817-26-1
Multi CAS
No
Molecular Formula
C12H11N
Molecular Weight
169.220000
Exact Mass
169.089149
SMILES
C1C2=CC=CC3=C2C(=CC=C3)CN1
InChI
InChI=1S/C12H11N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-6,13H,7-8H2
InChIKey
NBWCGDRKSOXZNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.49
TPSA
12.03

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.1
Consensus LogP
2.23
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

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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