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CAS 1048371-03-4 5-(2-Oxo-2-phenylethoxy)-3,4-dihydroisoquinolin-1(2H)-one molecular structure lightbox
CAS RN: 1048371-03-4

5-(2-Oxo-2-phenylethoxy)-3,4-dihydroisoquinolin-1(2H)-one

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7 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250401 10mg In stock Inquiry
Batchno.20260302 10mg / 50mg Out of stock 8-10 business days Inquiry
Batchno.20250321 50mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260125 100mg In stock Shanghai Inquiry
Batchno.20260526 250mg Out of stock Inquiry
Batchno.20250220 25mg In stock Shanghai Inquiry
Batchno.20251122 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1048371-03-4
  • Purity/Analytical Methods: >99.0%
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1048371-03-4 / 5-phenacyloxy-2H-isoquinolin-1-one

5-(2-Oxo-2-phenylethoxy)isoquinolin-1(2H)-one | DTXSID40648425 | RefChem:299543

Standard CAS: 1048371-03-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1048371-03-4
Multi CAS
Yes
Molecular Formula
C17H13NO3
Molecular Weight
279.290000
Exact Mass
279.089543
SMILES
C1=CC=C(C=C1)C(=O)COC2=CC=CC3=C2C=CNC3=O
InChI
InChI=1S/C17H13NO3/c19-15(12-5-2-1-3-6-12)11-21-16-8-4-7-14-13(16)9-10-18-17(14)20/h1-10H,11H2,(H,18,20)
InChIKey
JJWMRRNGWSITSQ-UHFFFAOYSA-N
Synonyms
5-(2-Oxo-2-phenylethoxy)isoquinolin-1(2H)-one DTXSID40648425 RefChem:299543 DTXCID90599175 UPF 1069

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.84
TPSA
59.16

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.7
Consensus LogP
2.65
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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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