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131123-44-9 molecular structure
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(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid

ChemBase ID: 809302
Molecular Formular: C10H10F3NO3
Molecular Mass: 249.1865096
Monoisotopic Mass: 249.06127785
SMILES and InChIs

SMILES:
C(=O)([C@H](Cc1ccc(cc1)OC(F)(F)F)N)O
Canonical SMILES:
N[C@H](C(=O)O)Cc1ccc(cc1)OC(F)(F)F
InChI:
InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
InChIKey:
YZXUCQCJZKJMIR-QMMMGPOBSA-N

Cite this record

CBID:809302 http://www.chembase.cn/molecule-809302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid
Synonyms
(2S)-2-AMINO-3-[4-(TRIFLUOROMETHOXY)PHENYL]PROPANOIC ACID
CAS Number
131123-44-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27594 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27594 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7100686  H Acceptors
H Donor LogD (pH = 5.5) 0.24617192 
LogD (pH = 7.4) 0.24267732  Log P 0.24611355 
Molar Refractivity 48.1866 cm3 Polarizability 19.924679 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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