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32133-38-3 molecular structure
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2-amino-3-(2,5-difluorophenyl)propanoic acid

ChemBase ID: 95082
Molecular Formular: C9H9F2NO2
Molecular Mass: 201.1700664
Monoisotopic Mass: 201.06013497
SMILES and InChIs

SMILES:
Fc1c(cc(cc1)F)CC(C(=O)O)N
Canonical SMILES:
NC(C(=O)O)Cc1cc(F)ccc1F
InChI:
InChI=1S/C9H9F2NO2/c10-6-1-2-7(11)5(3-6)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey:
YHYQITHAFYELNW-UHFFFAOYSA-N

Cite this record

CBID:95082 http://www.chembase.cn/molecule-95082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(2,5-difluorophenyl)propanoic acid
IUPAC Traditional name
2-amino-3-(2,5-difluorophenyl)propanoic acid
Synonyms
2,5-Difluoro-DL-phenylalanine 97%
CAS Number
32133-38-3
MDL Number
MFCD00061303
PubChem SID
162081732
PubChem CID
2737042

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2737042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4059674  H Acceptors
H Donor LogD (pH = 5.5) -0.8995658 
LogD (pH = 7.4) -0.9046793  Log P -0.89958346 
Molar Refractivity 45.5491 cm3 Polarizability 17.40001 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
252-253°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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