(2S)-2-amino-3-(4-fluorophenyl)propanoic acid hydrochloride

• ChemBase ID: 150288
• Molecular Formular: C9H11ClFNO2
• Molecular Mass: 219.6405432
• Monoisotopic Mass: 219.0462345
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 64231-54-5
• MDL Number: MFCD01863499
• PubChem SID: 162244449; 24870528
• PubChem CID: 16213123

CALCULATED PROPERTIES

• Acid pKa: 1.8572544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0422062
• LogD (pH = 7.4): -1.0457053
• Log P: -1.0422492
• Molar Refractivity: 45.3327 cm^3
• Polarizability: 17.601952 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-251 °C (dec.)(lit.)
• Optical Rotation: [α]24/D -8°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H351
• GHS Precautionary statements: P281-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: FC6H4CH2CH(NH2)CO2H · HCl

DETAILS

Sigma Aldrich - 468630

Packaging
500 mg in glass bottle