CAS RN: 178984-37-7
7,8-DIMETHYL-4-QUINOLINOL
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS178984-37-7
- Purity/Analytical Methods: >99.0%
178984-37-7 / 7,8-dimethyl-1H-quinolin-4-one
Basic Information
CAS
178984-37-7
Multi CAS
No
Molecular Formula
C11H11NO
Molecular Weight
173.210000
Exact Mass
173.084064
SMILES
CC1=C(C2=C(C=C1)C(=O)C=CN2)C
InChI
InChI=1S/C11H11NO/c1-7-3-4-9-10(13)5-6-12-11(9)8(7)2/h3-6H,1-2H3,(H,12,13)
InChIKey
WNBSNWXFDDNXMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.18
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.04
TPSA
32.86
LogP / Solubility
WLOGP
2.14
MLOGP
1.88
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501
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![CAS 179003-10-2 4-[3-(METHOXYCARBONYL)PHENYL]-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/179003-10-2.gif)
