CAS RN: 935534-56-8
(2S)-2-Hydroxybutanedioic acid compd. with (alphaR)-N,alpha-dimethyl-3,5-bis(trifluoromethyl)benzenemethanamine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260215 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS935534-56-8
- Purity/Analytical Methods: >99.0%
935534-56-8 / (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-hydroxybutanedioic acid
Basic Information
CAS
935534-56-8
Multi CAS
Yes
Molecular Formula
C15F6H17NO5
Molecular Weight
405.290000
Exact Mass
405.101092
InChI
InChI=1S/C11H11F6N.C4H6O5/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;5-2(4(8)9)1-3(6)7/h3-6,18H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t6-;2-/m10/s1
InChIKey
HBPYTBKIFYFGLU-OJXSLLNDSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
79.82
TPSA
106.86
LogP / Solubility
WLOGP
2.91
MLOGP
2.59
XLogP3
2.91
Consensus LogP
2.8
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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