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CAS 140865-97-0 1-(8-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone molecular structure lightbox
CAS RN: 140865-97-0

1-(8-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260507 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS140865-97-0
  • Purity/Analytical Methods: >99.0%
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140865-97-0 / 1-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

Standard CAS: 140865-97-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140865-97-0
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
SMILES
CC(=O)N1CCC2=C(C1)C(=CC=C2)O
InChI
InChI=1S/C11H13NO2/c1-8(13)12-6-5-9-3-2-4-11(14)10(9)7-12/h2-4,14H,5-7H2,1H3
InChIKey
OJWXEAAIIQCQFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.9
TPSA
40.54

LogP / Solubility

WLOGP
1.3
MLOGP
1.14
XLogP3
0.9
Consensus LogP
1.11
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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