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CAS 1196157-36-4 2,3-dihydroisoquinolin-4(1H)-one hydrochloride molecular structure lightbox
CAS RN: 1196157-36-4

2,3-dihydroisoquinolin-4(1H)-one hydrochloride

  • Product code: SSC-020299
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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 1196157-36-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1196157-36-4 / 2,3-dihydro-1H-isoquinolin-4-one;hydrochloride

2,3-Dihydroisoquinolin-4(1H)-one hydrochloride | 2,3-Dihydroisoquinolin-4(1H)-one HCl | MFCD13176561

Standard CAS: 1196157-36-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196157-36-4
Multi CAS
No
Molecular Formula
C9H10ClNO
Molecular Weight
183.630000
Exact Mass
183.045092
SMILES
C1C2=CC=CC=C2C(=O)CN1.Cl
InChI
InChI=1S/C9H9NO.ClH/c11-9-6-10-5-7-3-1-2-4-8(7)9;/h1-4,10H,5-6H2;1H
InChIKey
VNCCUBVUYXYGLR-UHFFFAOYSA-N
Synonyms
2,3-Dihydroisoquinolin-4(1H)-one hydrochloride 2,3-Dihydroisoquinolin-4(1H)-one HCl MFCD13176561 2,3-dihydro-1H-isoquinolin-4-one;hydrochloride 2,3-DIHYDRO-1H-ISOQUINOLIN-4-ONE HYDROCHLORIDE

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.73
TPSA
29.1

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.39
Consensus LogP
1.34
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
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)
-2.85

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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