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CAS 19716-56-4 1-BENZYL-1,2,3,4-TETRAHYDROISOQUINOLINE molecular structure lightbox
CAS RN: 19716-56-4

1-BENZYL-1,2,3,4-TETRAHYDROISOQUINOLINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250312 100mg / 250mg / 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS19716-56-4
  • Purity/Analytical Methods: >99.0%
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19716-56-4 / 1-benzyl-1,2,3,4-tetrahydroisoquinoline

Standard CAS: 19716-56-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
19716-56-4
Multi CAS
No
Molecular Formula
C16H17N
Molecular Weight
223.310000
Exact Mass
223.136100
SMILES
C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3
InChI
InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2
InChIKey
YRYCIFUZSUMAAY-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
71.04
TPSA
12.03

LogP / Solubility

WLOGP
3.12
MLOGP
2.74
XLogP3
3.3
Consensus LogP
3.05
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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