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CAS 1015070-54-8 1-(isoquinolin-6-yl)ethanone molecular structure lightbox
CAS RN: 1015070-54-8

1-(isoquinolin-6-yl)ethanone

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Batchno.20250318 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1015070-54-8
  • Purity/Analytical Methods: >99.0%
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1015070-54-8 / 1-isoquinolin-6-ylethanone

1-(6-Isoquinolinyl)ethanone | 1-(isoquinolin-6-yl)ethan-1-one | DTXSID201310656

Standard CAS: 1015070-54-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1015070-54-8
Multi CAS
No
Molecular Formula
C11H9NO
Molecular Weight
171.190000
Exact Mass
171.068414
SMILES
CC(=O)C1=CC2=C(C=C1)C=NC=C2
InChI
InChI=1S/C11H9NO/c1-8(13)9-2-3-11-7-12-5-4-10(11)6-9/h2-7H,1H3
InChIKey
BKFUTIVUUBJCIS-UHFFFAOYSA-N
Synonyms
1-(6-Isoquinolinyl)ethanone 1-(isoquinolin-6-yl)ethan-1-one DTXSID201310656 RefChem:426780 DTXCID301740496

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.75
TPSA
29.96

LogP / Solubility

WLOGP
2.44
MLOGP
2.14
XLogP3
1.9
Consensus LogP
2.16
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.03

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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