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1260007-97-3 molecular structure
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2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid

ChemBase ID: 297031
Molecular Formular: C11H13F2NO3
Molecular Mass: 245.2226264
Monoisotopic Mass: 245.08634972
SMILES and InChIs

SMILES:
CCOc1ccc(c(c1F)CC(C(=O)O)N)F
Canonical SMILES:
CCOc1ccc(c(c1F)CC(C(=O)O)N)F
InChI:
InChI=1S/C11H13F2NO3/c1-2-17-9-4-3-7(12)6(10(9)13)5-8(14)11(15)16/h3-4,8H,2,5,14H2,1H3,(H,15,16)
InChIKey:
JWUOGFHCCLUCBY-UHFFFAOYSA-N

Cite this record

CBID:297031 http://www.chembase.cn/molecule-297031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid
IUPAC Traditional name
2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid
Synonyms
3-Ethoxy-2,6-difluoro-DL-phenylalanine
3-乙氧基-2,6-二氟-DL-苯基丙氨酸
CAS Number
1260007-97-3
MDL Number
MFCD11519376
PubChem SID
180682562
PubChem CID
57361370

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 57361370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5183558  H Acceptors
H Donor LogD (pH = 5.5) -0.7003976 
LogD (pH = 7.4) -0.70668906  Log P -0.7004233 
Molar Refractivity 56.7609 cm3 Polarizability 21.77051 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
219-221°C expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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