CAS RN: 2088960-08-9
(4S)-6-(TRIFLUOROMETHYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-AMINE HYDROCHLORIDE
Product Availability
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5 package records1 with current stock1 grade group
- Product code: starshine_CAS2088960-08-9
- Purity/Analytical Methods: >99.0%
2088960-08-9 / 6-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-amine;hydrochloride
Basic Information
CAS
2088960-08-9
Multi CAS
No
Molecular Formula
C10H11ClF3NO
Molecular Weight
253.650000
Exact Mass
253.048126
SMILES
C1COC2=C(C1N)C=C(C=C2)C(F)(F)F.Cl
InChI
InChI=1S/C10H10F3NO.ClH/c11-10(12,13)6-1-2-9-7(5-6)8(14)3-4-15-9;/h1-2,5,8H,3-4,14H2;1H
InChIKey
WFTUXBCZUUVNKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.73
TPSA
35.25
LogP / Solubility
WLOGP
2.91
MLOGP
2.57
XLogP3
2.91
Consensus LogP
2.8
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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
Yes
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
Yes
Synthetic Accessibility
2
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