(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid

• ChemBase ID: 4018
• Molecular Formular: C9H10FNO3
• Molecular Mass: 199.1790032
• Monoisotopic Mass: 199.06447141
• SMILES: N[C@@H](Cc1cc(F)c(O)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)F)O)N
• InChI: InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
• InChIKey: VIIAUOZUUGXERI-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3-fluorotyrosine
• Synonyms: 3-Fluoro-L-tyrosine; H-Tyr(3-F)-OH; 3-Fluoro-L-tyrosine; (S)-2-Amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid; 3-fluoro-L-tyrosine; 3-Fluorotyrosine; (S)-2-Amino-3-(3-fluoro-4-hydroxy-phenyl)-propionic acid; 3-氟-L-酪氨酸

Database IDs

• CAS Number: 403-90-7; 7423-96-3
• MDL Number: MFCD00153314; MFCD00002607
• Beilstein Number: 3204802
• PubChem SID: 160967453; 46507213
• PubChem CID: 643330

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5659343
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3463511
• LogD (pH = 7.4): -1.389644
• Log P: -1.3460473
• Molar Refractivity: 47.3136 cm^3
• Polarizability: 18.269928 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.02
• LOG S: -1.96
• Solubility (Water): 2.19e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 260-261°C; 260-261°C
• Optical Rotation: -7 (c=1 in 1M HCl)

Safety Information

• Storage Warning: TOXIC
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 25
• Safety Statements: 20-36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

DrugBank - DB04436

• Drug Groups: experimental
• Description: 3-Fluorotyrosine is a tyrosine analogue.