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CAS RN: 312-44-7
2-AMINO-2-(4-FLUORO-PHENYL)-PROPIONIC ACID
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS312-44-7
- Purity/Analytical Methods: >99.0%
312-44-7 / 2-amino-2-(4-fluorophenyl)propanoic acid
Basic Information
CAS
312-44-7
Multi CAS
No
Molecular Formula
C9FH10NO2
Molecular Weight
183.180000
Exact Mass
183.069557
InChI
InChI=1S/C9H10FNO2/c1-9(11,8(12)13)6-2-4-7(10)5-3-6/h2-5H,11H2,1H3,(H,12,13)
InChIKey
ORLSRSJHRJOCNH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.58
TPSA
63.32
LogP / Solubility
WLOGP
1.08
MLOGP
0.95
XLogP3
-1.4
Consensus LogP
0.21
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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