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CAS 174648-95-4 8-Nitro-1,2,3,4-Tetrahydroisoquinoline Hydrochloride molecular structure lightbox
CAS RN: 174648-95-4

8-Nitro-1,2,3,4-Tetrahydroisoquinoline Hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250404 100mg Out of stock 5-7 business days Inquiry
  • Product code: LINN888626
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174648-95-4 / 8-nitro-1,2,3,4-tetrahydroisoquinoline;hydrochloride

Standard CAS: 174648-95-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174648-95-4
Multi CAS
No
Molecular Formula
C9H11ClN2O2
Molecular Weight
214.650000
Exact Mass
214.050905
SMILES
C1CNCC2=C1C=CC=C2[N+](=O)[O-].Cl
InChI
InChI=1S/C9H10N2O2.ClH/c12-11(13)9-3-1-2-7-4-5-10-6-8(7)9;/h1-3,10H,4-6H2;1H
InChIKey
SWLQIBARSLFUDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.76
TPSA
55.17

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
1.66
Consensus LogP
1.59
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.85

Drug-likeness / Medicinal Chemistry

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

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