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CAS 847744-24-5 8-(CHLOROACETYL)-5,6-DIHYDRO-4H-PYRROLO[3,2,1-IJ]QUINOLIN-2(1H)-ONE molecular structure lightbox
CAS RN: 847744-24-5

8-(CHLOROACETYL)-5,6-DIHYDRO-4H-PYRROLO[3,2,1-IJ]QUINOLIN-2(1H)-ONE

  • Product code: SSC-192366
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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: 1g
  • 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 847744-24-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

847744-24-5 / 6-(2-chloroacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

Standard CAS: 847744-24-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
847744-24-5
Multi CAS
No
Molecular Formula
C13H12CLNO2
Molecular Weight
249.690000
Exact Mass
249.055656
InChI
InChI=1S/C13H12ClNO2/c14-7-11(16)9-4-8-2-1-3-15-12(17)6-10(5-9)13(8)15/h4-5H,1-3,6-7H2
InChIKey
KRFPREPGGHPLOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
65.87
TPSA
37.38

LogP / Solubility

WLOGP
1.94
MLOGP
1.72
XLogP3
1.7
Consensus LogP
1.79
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-2.86

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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