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CAS 1227581-88-5 3-Methoxy-4-(trifluoromethyl)pyridin-2-amine molecular structure lightbox
CAS RN: 1227581-88-5

3-Methoxy-4-(trifluoromethyl)pyridin-2-amine

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Batchno.20250522 1g Out of stock Inquiry
Batchno.20250222 250mg In stock Shanghai Inquiry
  • Product code: LINM888024
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1227581-88-5 / 3-methoxy-4-(trifluoromethyl)pyridin-2-amine

Standard CAS: 1227581-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227581-88-5
Multi CAS
No
Molecular Formula
C7H7F3N2O
Molecular Weight
192.140000
Exact Mass
192.051047
SMILES
COC1=C(C=CN=C1N)C(F)(F)F
InChI
InChI=1S/C7H7F3N2O/c1-13-5-4(7(8,9)10)2-3-12-6(5)11/h2-3H,1H3,(H2,11,12)
InChIKey
ULFTZYNIRAGCGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.2
TPSA
48.14

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
1.4
Consensus LogP
1.53
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.69

Drug-likeness / Medicinal Chemistry

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

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