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CAS 82771-27-5 1-(1,2,3,4-Tetrahydroisoquinolin-7-yl)ethanone hydrochloride molecular structure lightbox
CAS RN: 82771-27-5

1-(1,2,3,4-Tetrahydroisoquinolin-7-yl)ethanone hydrochloride

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS82771-27-5
  • Purity/Analytical Methods: >99.0%
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82771-27-5 / 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone;hydrochloride

Standard CAS: 82771-27-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82771-27-5
Multi CAS
Yes
Molecular Formula
C11H14CLNO
Molecular Weight
211.690000
Exact Mass
211.076392
InChI
InChI=1S/C11H13NO.ClH/c1-8(13)10-3-2-9-4-5-12-7-11(9)6-10;/h2-3,6,12H,4-5,7H2,1H3;1H
InChIKey
XXKMOPZYIXRHNB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.11
TPSA
29.1

LogP / Solubility

WLOGP
1.96
MLOGP
1.72
XLogP3
1.96
Consensus LogP
1.88
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.62

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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