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CAS 1131007-45-8 6-(trifluoroMethoxy)pyridin-2-aMine molecular structure lightbox
CAS RN: 1131007-45-8

6-(trifluoroMethoxy)pyridin-2-aMine

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  • Product code: starshine_CAS1131007-45-8
  • Purity/Analytical Methods: >99.0%
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1131007-45-8 / 6-(trifluoromethoxy)pyridin-2-amine

6-(Trifluoromethoxy)pyridin-2-amine | 6-(Trifluoromethoxy)-2-pyridinamine | DTXSID601292189

Standard CAS: 1131007-45-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1131007-45-8
Multi CAS
No
Molecular Formula
C6H5F3N2O
Molecular Weight
178.110000
Exact Mass
178.035397
SMILES
C1=CC(=NC(=C1)OC(F)(F)F)N
InChI
InChI=1S/C6H5F3N2O/c7-6(8,9)12-5-3-1-2-4(10)11-5/h1-3H,(H2,10,11)
InChIKey
ANASNIOXOHMDMN-UHFFFAOYSA-N
Synonyms
6-(Trifluoromethoxy)pyridin-2-amine 6-(Trifluoromethoxy)-2-pyridinamine DTXSID601292189 RefChem:539941 DTXCID901722767

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.33
TPSA
48.14

LogP / Solubility

WLOGP
1.56
MLOGP
1.37
XLogP3
2
Consensus LogP
1.64
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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