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CAS 84531-35-1 3-nitro-5,6,7,8-tetrahydroquinoline molecular structure lightbox
CAS RN: 84531-35-1

3-nitro-5,6,7,8-tetrahydroquinoline

  • Product code: SSC-192042
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 84531-35-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

84531-35-1 / 3-nitro-5,6,7,8-tetrahydroquinoline

Standard CAS: 84531-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84531-35-1
Multi CAS
No
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
InChI
InChI=1S/C9H10N2O2/c12-11(13)8-5-7-3-1-2-4-9(7)10-6-8/h5-6H,1-4H2
InChIKey
HBFBJEXFVBHLIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.53
TPSA
56.03

LogP / Solubility

WLOGP
1.87
MLOGP
1.64
XLogP3
1.9
Consensus LogP
1.8
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.48

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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