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CAS 129075-49-6 5-METHOXY-3,4-DIHYDRO-1(2H)-ISOQUINOLINONE molecular structure lightbox
CAS RN: 129075-49-6

5-METHOXY-3,4-DIHYDRO-1(2H)-ISOQUINOLINONE

  • Product code: SSC-036272
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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 129075-49-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

129075-49-6 / 5-methoxy-3,4-dihydro-2H-isoquinolin-1-one

Standard CAS: 129075-49-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129075-49-6
Multi CAS
No
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
SMILES
COC1=CC=CC2=C1CCNC2=O
InChI
InChI=1S/C10H11NO2/c1-13-9-4-2-3-8-7(9)5-6-11-10(8)12/h2-4H,5-6H2,1H3,(H,11,12)
InChIKey
OESOLVOZJGIVMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.03
TPSA
38.33

LogP / Solubility

WLOGP
0.98
MLOGP
0.86
XLogP3
1.2
Consensus LogP
1.01
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-3.1

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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