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CAS 39217-93-1 8-NITRO-1,2,3,4-TETRAHYDROQUINOLINE molecular structure lightbox
CAS RN: 39217-93-1

8-NITRO-1,2,3,4-TETRAHYDROQUINOLINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260614 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS39217-93-1
  • Purity/Analytical Methods: >99.0%
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39217-93-1 / 6-nitro-1,2,3,4-tetrahydroquinoline

Standard CAS: 39217-93-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39217-93-1
Multi CAS
Yes
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
InChI
InChI=1S/C9H10N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2
InChIKey
SKMXDVKIYCUVMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.91
TPSA
55.17

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
2.4
Consensus LogP
2.02
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.42

Drug-likeness / Medicinal Chemistry

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

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