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CAS 1443979-86-9 2,2,2-TRIFLUORO-1-(NAPHTHALEN-1-YL)ETHAN-1-AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1443979-86-9

2,2,2-TRIFLUORO-1-(NAPHTHALEN-1-YL)ETHAN-1-AMINE HYDROCHLORIDE

  • Product code: SSC-055609
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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 1443979-86-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1443979-86-9 / 2,2,2-trifluoro-1-naphthalen-1-ylethanamine;hydrochloride

Standard CAS: 1443979-86-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1443979-86-9
Multi CAS
No
Molecular Formula
C12H11ClF3N
Molecular Weight
261.670000
Exact Mass
261.053212
SMILES
C1=CC=C2C(=C1)C=CC=C2C(C(F)(F)F)N.Cl
InChI
InChI=1S/C12H10F3N.ClH/c13-12(14,15)11(16)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7,11H,16H2;1H
InChIKey
OUTCIXNNERQAAI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.18
TPSA
26.02

LogP / Solubility

WLOGP
3.82
MLOGP
3.37
XLogP3
3.82
Consensus LogP
3.67
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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