(2S)-2-amino-2-(3-fluorophenyl)acetic acid

• ChemBase ID: 816010
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: [C@@H](C(=O)O)(c1cc(ccc1)F)N
• Canonical SMILES: OC(=O)[C@H](c1cccc(c1)F)N
• InChI: InChI=1S/C8H8FNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1
• InChIKey: LVYBCZIDQKJNFP-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(3-fluorophenyl)acetic acid
• IUPAC Traditional name: (S)-amino(3-fluorophenyl)acetic acid
• Synonyms: (S)-AMINO-(3-FLUORO-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 154006-66-3

CALCULATED PROPERTIES

• Acid pKa: 1.5650554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3306606
• LogD (pH = 7.4): -1.3506949
• Log P: -1.3305715
• Molar Refractivity: 40.5777 cm^3
• Polarizability: 15.775272 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%