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266360-63-8 molecular structure
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(2R)-2-amino-3-(3,5-difluorophenyl)propanoic acid

ChemBase ID: 296379
Molecular Formular: C9H9F2NO2
Molecular Mass: 201.1700664
Monoisotopic Mass: 201.06013497
SMILES and InChIs

SMILES:
c1c(cc(cc1F)F)C[C@H](C(=O)O)N
Canonical SMILES:
N[C@@H](C(=O)O)Cc1cc(F)cc(c1)F
InChI:
InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m1/s1
InChIKey:
QFGMPXZFCIHYIR-MRVPVSSYSA-N

Cite this record

CBID:296379 http://www.chembase.cn/molecule-296379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(3,5-difluorophenyl)propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-(3,5-difluorophenyl)propanoic acid
Synonyms
H-D-Phe(3,5-DiF)-OH
3,5-Difluoro-D-phenylalanine
3,5-DIFLUORO-D-PHENYLALANINE
3,5-二氟-D-苯基丙氨酸
CAS Number
266360-63-8
MDL Number
MFCD01631988
PubChem SID
180681910
PubChem CID
716310

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 716310 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4047422  H Acceptors
H Donor LogD (pH = 5.5) -0.89957035 
LogD (pH = 7.4) -0.90380394  Log P -0.89959556 
Molar Refractivity 45.5491 cm3 Polarizability 17.399715 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
X expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
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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