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31105-93-8 molecular structure
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(2S)-2-amino-3-(2,4-difluorophenyl)propanoic acid

ChemBase ID: 812714
Molecular Formular: C9H9F2NO2
Molecular Mass: 201.1700664
Monoisotopic Mass: 201.06013497
SMILES and InChIs

SMILES:
N[C@@H](Cc1c(cc(cc1)F)F)C(=O)O
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(cc1F)F)N
InChI:
InChI=1S/C9H9F2NO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
InChIKey:
UEFLPVKMPDEMFW-QMMMGPOBSA-N

Cite this record

CBID:812714 http://www.chembase.cn/molecule-812714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(2,4-difluorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(2,4-difluorophenyl)propanoic acid
Synonyms
2,4-DIFLUORO-L-PHENYLALANINE
CAS Number
31105-93-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33183 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33183 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4064428  H Acceptors
H Donor LogD (pH = 5.5) -0.89956814 
LogD (pH = 7.4) -0.90420014  Log P -0.8995901 
Molar Refractivity 45.5491 cm3 Polarizability 17.399643 Å3
Polar Surface Area 63.32 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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