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64231-54-5 molecular structure
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(2S)-2-amino-3-(4-fluorophenyl)propanoic acid hydrochloride

ChemBase ID: 150288
Molecular Formular: C9H11ClFNO2
Molecular Mass: 219.6405432
Monoisotopic Mass: 219.0462345
SMILES and InChIs

SMILES:
c1cc(ccc1C[C@@H](C(=O)O)N)F.Cl
Canonical SMILES:
N[C@H](C(=O)O)Cc1ccc(cc1)F.Cl
InChI:
InChI=1S/C9H10FNO2.ClH/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H/t8-;/m0./s1
InChIKey:
ZDECBCKSULAIGP-QRPNPIFTSA-N

Cite this record

CBID:150288 http://www.chembase.cn/molecule-150288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid hydrochloride
IUPAC Traditional name
p-fluorophenylalanine hydrochloride
Synonyms
(S)-2-Amino-3-(4-fluorophenyl)propanoic acid hydrochloride
4-Fluoro-L-phenylalanine hydrochloride
L-4-氟苯丙氨酸 盐酸盐
CAS Number
64231-54-5
MDL Number
MFCD01863499
PubChem SID
162244449
24870528
PubChem CID
16213123

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213123 external link

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
245-251 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]24/D -8°, c = 1 in H2O expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H351 expand Show data source
GHS Precautionary statements
P281-P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
FC6H4CH2CH(NH2)CO2H · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 468630 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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