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1132-68-9 molecular structure
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(2R)-2-amino-3-(4-fluorophenyl)propanoic acid

ChemBase ID: 93342
Molecular Formular: C9H10FNO2
Molecular Mass: 183.1796032
Monoisotopic Mass: 183.06955679
SMILES and InChIs

SMILES:
OC(=O)[C@@H](Cc1ccc(cc1)F)N
Canonical SMILES:
N[C@@H](C(=O)O)Cc1ccc(cc1)F
InChI:
InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
InChIKey:
XWHHYOYVRVGJJY-MRVPVSSYSA-N

Cite this record

CBID:93342 http://www.chembase.cn/molecule-93342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(4-fluorophenyl)propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-(4-fluorophenyl)propanoic acid
Synonyms
(2R)-2-Amino-3-(4-fluorophenyl)propanoic acid
4-Fluoro-D-phenylalanine
(2S)-2-Amino-3-(4-fluorophenyl)propanoic acid
4-Fluoro-L-phenylalanine
4-Fluoro-D-phenylalanine
p-FLUORO-D-PHENYLALANINE
p-Fluoro-D-phenylalanine
(R)-2-AMino-3-(4-fluorophenyl)propanoic acid
D-4-氟苯丙氨酸
4-氟-D-苯丙氨酸
CAS Number
1132-68-9
18125-46-7
MDL Number
MFCD00063064
MFCD00063063
Beilstein Number
2416149
PubChem SID
24870882
162080027
24894862
PubChem CID
716314

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8572544  H Acceptors
H Donor LogD (pH = 5.5) -1.0422062 
LogD (pH = 7.4) -1.0457053  Log P -1.0422492 
Molar Refractivity 45.3327 cm3 Polarizability 17.601952 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~245 °C (dec.) expand Show data source
255(dec.)°C expand Show data source
Optical Rotation
[α]20/D +23±2°, c = 1% in H2O expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Harmful expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (sum of enantiomers, HPLC) expand Show data source
97% expand Show data source
98% expand Show data source
Optical Purity
enantiomeric ratio: ≥99:1 (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H10FNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F4391 external link
Biochem/physiol Actions
对氟苯丙氨酸的无活性异构体
Sigma Aldrich - 47318 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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