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CAS 1074764-69-4 5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline:hydrochloride molecular structure lightbox
CAS RN: 1074764-69-4

5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline:hydrochloride

  • Product code: SSC-009028
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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: 0.25g, 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 1074764-69-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1074764-69-4 / 5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride

DTXSID30662877 | 5-(Trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline--hydrogen chloride (1/1) | RefChem:300719

Standard CAS: 1074764-69-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1074764-69-4
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
Synonyms
DTXSID30662877 5-(Trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline--hydrogen chloride (1/1) RefChem:300719 DTXCID70613626 5-(TRIFLUOROMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE hydrochloride

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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