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CAS 26829-47-0 7-methylisoquinolin-1(2H)-one molecular structure lightbox
CAS RN: 26829-47-0

7-methylisoquinolin-1(2H)-one

  • Product code: SSC-125124
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • 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 26829-47-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry
0.25g >97% 0 Out of Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

26829-47-0 / 7-methyl-2H-isoquinolin-1-one

Standard CAS: 26829-47-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26829-47-0
Multi CAS
No
Molecular Formula
C10H9NO
Molecular Weight
159.180000
Exact Mass
159.068414
SMILES
CC1=CC2=C(C=C1)C=CNC2=O
InChI
InChI=1S/C10H9NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2-6H,1H3,(H,11,12)
InChIKey
ZLTCEYHTNOZGIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.31
TPSA
32.86

LogP / Solubility

WLOGP
1.84
MLOGP
1.61
XLogP3
1.7
Consensus LogP
1.72
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-2.39

Drug-likeness / Medicinal Chemistry

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

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