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CAS 15960-05-1 2-AMINO-4,4,4-TRIFLUOROBUTYRIC ACID molecular structure lightbox
CAS RN: 15960-05-1

2-AMINO-4,4,4-TRIFLUOROBUTYRIC ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250711 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS15960-05-1
  • Purity/Analytical Methods: >99.0%
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15960-05-1 / (2S)-2-amino-4,4,4-trifluorobutanoic acid

Standard CAS: 15960-05-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15960-05-1
Multi CAS
No
Molecular Formula
C4H6F3NO2
Molecular Weight
157.090000
Exact Mass
157.035063
SMILES
C([C@@H](C(=O)O)N)C(F)(F)F
InChI
InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1
InChIKey
AQPCXCOPDSEKQT-REOHCLBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
26.28
TPSA
63.32

LogP / Solubility

WLOGP
0.35
MLOGP
0.3
XLogP3
-1.9
Consensus LogP
-0.42
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
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)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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