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31105-90-5 molecular structure
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(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid

ChemBase ID: 100179
Molecular Formular: C9H9F2NO2
Molecular Mass: 201.1700664
Monoisotopic Mass: 201.06013497
SMILES and InChIs

SMILES:
OC(=O)[C@H](Cc1ccc(c(c1)F)F)N
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(c(c1)F)F)N
InChI:
InChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKey:
PRAWYXDDKCVZTL-QMMMGPOBSA-N

Cite this record

CBID:100179 http://www.chembase.cn/molecule-100179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid
Synonyms
3,4-Difluoro-D-phenylalanine
3,4-DIFLUORO-L-PHENYLALANINE
H-Phe(3,4-DiF)-OH
3,4-Difluoro-L-phenylalanine
3,4-二氟-L-苯基丙氨酸
CAS Number
31105-90-5
249649-08-6
MDL Number
MFCD01075125
MFCD01631986
PubChem SID
162086358
PubChem CID
716295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 716295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4034245  H Acceptors
H Donor LogD (pH = 5.5) -0.89957255 
LogD (pH = 7.4) -0.9033958  Log P -0.8996012 
Molar Refractivity 45.5491 cm3 Polarizability 17.397753 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
TSCA Listed
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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