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CAS 416885-42-2 2-(5-Nitropyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline molecular structure lightbox
CAS RN: 416885-42-2

2-(5-Nitropyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260327 50mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS416885-42-2
  • Purity/Analytical Methods: >99.0%
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416885-42-2 / 2-(5-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

Standard CAS: 416885-42-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
416885-42-2
Multi CAS
Yes
Molecular Formula
C14H13N3O2
Molecular Weight
255.270000
Exact Mass
255.100777
InChI
InChI=1S/C14H13N3O2/c18-17(19)13-5-6-14(15-9-13)16-8-7-11-3-1-2-4-12(11)10-16/h1-6,9H,7-8,10H2
InChIKey
HPLLSERLIHRSNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
72.09
TPSA
59.27

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.7
Consensus LogP
2.5
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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