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CAS 912878-83-2 7-Fluoro-6-nitro-1,2,3,4-tetrahydroisoquinoline molecular structure lightbox
CAS RN: 912878-83-2

7-Fluoro-6-nitro-1,2,3,4-tetrahydroisoquinoline

  • Product code: SSC-204241
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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 912878-83-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

912878-83-2 / 7-fluoro-6-nitro-1,2,3,4-tetrahydroisoquinoline

Standard CAS: 912878-83-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
912878-83-2
Multi CAS
No
Molecular Formula
C9FH9N2O2
Molecular Weight
196.180000
Exact Mass
196.064806
InChI
InChI=1S/C9H9FN2O2/c10-8-3-7-5-11-2-1-6(7)4-9(8)12(13)14/h3-4,11H,1-2,5H2
InChIKey
HEKBRXZMLYKQRP-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
48.47
TPSA
55.17

LogP / Solubility

WLOGP
1.38
MLOGP
1.21
XLogP3
1.3
Consensus LogP
1.3
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
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)
-2.94

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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