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CAS 13721-17-0 1-Benzoyl-1,2-dihydro-2-quinolinecarbonitrile molecular structure lightbox
CAS RN: 13721-17-0

1-Benzoyl-1,2-dihydro-2-quinolinecarbonitrile

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  • Product code: starshine_CAS13721-17-0
  • Purity/Analytical Methods: >99.0%
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13721-17-0 / 1-benzoyl-2H-quinoline-2-carbonitrile

Standard CAS: 13721-17-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13721-17-0
Multi CAS
No
Molecular Formula
C17H12N2O
Molecular Weight
260.290000
Exact Mass
260.094963
SMILES
C1=CC=C(C=C1)C(=O)N2C(C=CC3=CC=CC=C32)C#N
InChI
InChI=1S/C17H12N2O/c18-12-15-11-10-13-6-4-5-9-16(13)19(15)17(20)14-7-2-1-3-8-14/h1-11,15H
InChIKey
ISINJAULVPSFFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
78.13
TPSA
44.1

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.3
Consensus LogP
3.14
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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