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CAS 2199389-46-1 (R)-3-(1-aminoethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one molecular structure lightbox
CAS RN: 2199389-46-1

(R)-3-(1-aminoethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one

  • Product code: SSC-105804
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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 2199389-46-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2199389-46-1 / 3-[(1R)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one

Standard CAS: 2199389-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2199389-46-1
Multi CAS
No
Molecular Formula
C17H15ClN2O
Molecular Weight
298.800000
Exact Mass
298.087291
SMILES
C[C@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)N
InChI
InChI=1S/C17H15ClN2O/c1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h2-11H,19H2,1H3/t11-/m1/s1
InChIKey
MZINZXIFJMLTOK-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.16
TPSA
48.02

LogP / Solubility

WLOGP
3.66
MLOGP
3.24
XLogP3
3
Consensus LogP
3.3
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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