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

• ChemBase ID: 149858
• 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-;/m1./s1
• InChIKey: ZDECBCKSULAIGP-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-fluorophenyl)propanoic acid hydrochloride
• IUPAC Traditional name: (2R)-2-amino-3-(4-fluorophenyl)propanoic acid hydrochloride
• Synonyms: 4-Fluoro-D-phenylalanine hydrochloride; 4-氟-D-苯丙氨酸 盐酸盐

Database IDs

• CAS Number: 122839-52-5
• MDL Number: MFCD01321254
• PubChem SID: 24870537; 162244020
• PubChem CID: 16213124

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 °C (dec.)(lit.)
• Optical Rotation: [α]23/D +11°, 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
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: 99%
• Linear Formula: FC6H4CH2CH(NH2)CO2H · HCl

DETAILS

Sigma Aldrich - 468800

Packaging
500 mg in glass bottle