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CAS 1196157-31-9 6-(trifluoroMethyl)isoquinolin-1-aMine molecular structure lightbox
CAS RN: 1196157-31-9

6-(trifluoroMethyl)isoquinolin-1-aMine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251211 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1196157-31-9
  • Purity/Analytical Methods: >99.0%
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1196157-31-9 / 6-(trifluoromethyl)isoquinolin-1-amine

6-(Trifluoromethyl)-1-isoquinolinamine | RefChem:306968 | 6-(TRIFLUOROMETHYL)ISOQUINOLIN-1-AMINE

Standard CAS: 1196157-31-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1196157-31-9
Multi CAS
No
Molecular Formula
C10H7F3N2
Molecular Weight
212.170000
Exact Mass
212.056133
SMILES
C1=CC2=C(C=CN=C2N)C=C1C(F)(F)F
InChI
InChI=1S/C10H7F3N2/c11-10(12,13)7-1-2-8-6(5-7)3-4-15-9(8)14/h1-5H,(H2,14,15)
InChIKey
DPYKWKCCUGWJCZ-UHFFFAOYSA-N
Synonyms
6-(Trifluoromethyl)-1-isoquinolinamine RefChem:306968 6-(TRIFLUOROMETHYL)ISOQUINOLIN-1-AMINE MFCD13189943 DTXSID601282190

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.16
TPSA
38.91

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.8
Consensus LogP
2.71
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

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