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CAS 2707-93-9 Alanine,2-methyl-N-(trifluoroacetyl)- (6CI,8CI,9CI) molecular structure lightbox
CAS RN: 2707-93-9

Alanine,2-methyl-N-(trifluoroacetyl)- (6CI,8CI,9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250102 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2707-93-9
  • Purity/Analytical Methods: >99.0%
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2707-93-9 / 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

Standard CAS: 2707-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2707-93-9
Multi CAS
No
Molecular Formula
C6H8F3NO3
Molecular Weight
199.130000
Exact Mass
199.045628
SMILES
CC(C)(C(=O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C6H8F3NO3/c1-5(2,4(12)13)10-3(11)6(7,8)9/h1-2H3,(H,10,11)(H,12,13)
InChIKey
HJBCAOHCOZDCCY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.91
TPSA
66.4

LogP / Solubility

WLOGP
0.53
MLOGP
0.46
XLogP3
0.8
Consensus LogP
0.6
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
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)
-3.56

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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