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CAS 129075-59-8 5-CHLORO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE molecular structure lightbox
CAS RN: 129075-59-8

5-CHLORO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE

  • Product code: SSC-036275
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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 129075-59-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

129075-59-8 / 5-chloro-3,4-dihydro-2H-isoquinolin-1-one

Standard CAS: 129075-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129075-59-8
Multi CAS
No
Molecular Formula
C9H8ClNO
Molecular Weight
181.620000
Exact Mass
181.029442
SMILES
C1CNC(=O)C2=C1C(=CC=C2)Cl
InChI
InChI=1S/C9H8ClNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5H2,(H,11,12)
InChIKey
ZFVBSNKDRBLAQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.49
TPSA
29.1

LogP / Solubility

WLOGP
1.63
MLOGP
1.43
XLogP3
1.9
Consensus LogP
1.65
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately 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)
-2.67

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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