CAS RN: 113961-88-9
1-(1,2,3,4-TETRAHYDROQUINOLIN-6-YL)ETHANONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260625 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS113961-88-9
- Purity/Analytical Methods: >99.0%
113961-88-9 / 1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanone
1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanone | MFCD10007750 | 1-(1,2,3,4-tetrahydroquinolin-6-yl)ethan-1-one
Basic Information
CAS
113961-88-9
Multi CAS
No
Molecular Formula
C11H13NO
Molecular Weight
175.230000
Exact Mass
175.099714
SMILES
CC(=O)C1=CC2=C(C=C1)NCCC2
InChI
InChI=1S/C11H13NO/c1-8(13)9-4-5-11-10(7-9)3-2-6-12-11/h4-5,7,12H,2-3,6H2,1H3
InChIKey
YFNHWMNECPFUGS-UHFFFAOYSA-N
Synonyms
1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanone
MFCD10007750
1-(1,2,3,4-tetrahydroquinolin-6-yl)ethan-1-one
6-acetyl-1,2,3,4-tetrahydroquinoline
SCHEMBL3096482
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.26
TPSA
29.1
LogP / Solubility
WLOGP
2.25
MLOGP
1.97
XLogP3
2
Consensus LogP
2.07
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-2.19
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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