CAS RN: 223735-93-1
(4-chlorophenyl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260521 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS223735-93-1
- Purity/Analytical Methods: >99.0%
223735-93-1 / (4-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
Basic Information
CAS
223735-93-1
Multi CAS
No
Molecular Formula
C16H14ClNO
Molecular Weight
271.740000
Exact Mass
271.076392
SMILES
C1CN(CC2=CC=CC=C21)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H14ClNO/c17-15-7-5-13(6-8-15)16(19)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2
InChIKey
AFLIBHSYRRBBBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
76.34
TPSA
20.31
LogP / Solubility
WLOGP
3.54
MLOGP
3.12
XLogP3
3.5
Consensus LogP
3.39
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
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)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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