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CAS 215788-34-4 5-(TRIFLUOROMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 215788-34-4

5-(TRIFLUOROMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE

  • Product code: SSC-103411
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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, 5g
  • 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 215788-34-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

215788-34-4 / 5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride

Standard CAS: 215788-34-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215788-34-4
Multi CAS
No
Molecular Formula
C10H11ClF3N
Molecular Weight
237.650000
Exact Mass
237.053212
SMILES
C1CNCC2=C1C(=CC=C2)C(F)(F)F.Cl
InChI
InChI=1S/C10H10F3N.ClH/c11-10(12,13)9-3-1-2-7-6-14-5-4-8(7)9;/h1-3,14H,4-6H2;1H
InChIKey
ALVOQWQWCNJRBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.1
TPSA
12.03

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.77
Consensus LogP
2.66
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-2.2

Drug-likeness / Medicinal Chemistry

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

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