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CAS 1309955-14-3 6-phenyl-3,4-dihydroisoquinolin-1(2H)-one molecular structure lightbox
CAS RN: 1309955-14-3

6-phenyl-3,4-dihydroisoquinolin-1(2H)-one

  • Product code: SSC-037567
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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 1309955-14-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1309955-14-3 / 6-phenyl-3,4-dihydro-2H-isoquinolin-1-one

Standard CAS: 1309955-14-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1309955-14-3
Multi CAS
No
Molecular Formula
C15H13NO
Molecular Weight
223.270000
Exact Mass
223.099714
SMILES
C1CNC(=O)C2=C1C=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C15H13NO/c17-15-14-7-6-12(10-13(14)8-9-16-15)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,16,17)
InChIKey
JIFHLFJWIUUCJC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
67.92
TPSA
29.1

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.9
Consensus LogP
2.62
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.21

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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