CAS RN: 1547-36-0
3,3-BIS(TRIFLUOROMETHYL)-3-HYDROXYPROPIONIC ACID
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- Product code: starshine_CAS1547-36-0
- Purity/Analytical Methods: >99.0%
1547-36-0 / 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
Basic Information
CAS
1547-36-0
Multi CAS
No
Molecular Formula
C5H4F6O3
Molecular Weight
226.070000
Exact Mass
226.006463
SMILES
C(C(=O)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13)
InChIKey
NOHJBOWARMTILE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
29.31
TPSA
57.53
LogP / Solubility
WLOGP
1.32
MLOGP
1.16
XLogP3
1.1
Consensus LogP
1.19
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501
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