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CAS 25939-81-5 1-ETHYL-1,2,3,4-TETRA-HYDRO-ISOQUINOLINE molecular structure lightbox
CAS RN: 25939-81-5

1-ETHYL-1,2,3,4-TETRA-HYDRO-ISOQUINOLINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250418 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS25939-81-5
  • Purity/Analytical Methods: >99.0%
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25939-81-5 / 1-ethyl-1,2,3,4-tetrahydroisoquinoline

Standard CAS: 25939-81-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25939-81-5
Multi CAS
No
Molecular Formula
C11H15N
Molecular Weight
161.240000
Exact Mass
161.120449
SMILES
CCC1C2=CC=CC=C2CCN1
InChI
InChI=1S/C11H15N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h3-6,11-12H,2,7-8H2,1H3
InChIKey
UDWVZWUSBKDYPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.18
TPSA
12.03

LogP / Solubility

WLOGP
2.28
MLOGP
2
XLogP3
2.3
Consensus LogP
2.19
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.08

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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