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CAS 1381812-94-7 1-(3-chloroisoquinolin-6-yl)ethanone molecular structure lightbox
CAS RN: 1381812-94-7

1-(3-chloroisoquinolin-6-yl)ethanone

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260404 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-048120
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1381812-94-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1381812-94-7 / 1-(3-chloroisoquinolin-6-yl)ethanone

Standard CAS: 1381812-94-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1381812-94-7
Multi CAS
No
Molecular Formula
C11H8ClNO
Molecular Weight
205.640000
Exact Mass
205.029442
SMILES
CC(=O)C1=CC2=CC(=NC=C2C=C1)Cl
InChI
InChI=1S/C11H8ClNO/c1-7(14)8-2-3-9-6-13-11(12)5-10(9)4-8/h2-6H,1H3
InChIKey
BIEHIVQYNGSJBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.76
TPSA
29.96

LogP / Solubility

WLOGP
3.09
MLOGP
2.72
XLogP3
2.7
Consensus LogP
2.84
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-1.78

Drug-likeness / Medicinal Chemistry

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

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