methyl (2S)-2-amino-2-(4-fluorophenyl)acetate

• ChemBase ID: 806195
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: O(C(=O)[C@H](c1ccc(cc1)F)N)C
• Canonical SMILES: COC(=O)[C@H](c1ccc(cc1)F)N
• InChI: InChI=1S/C9H10FNO2/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,8H,11H2,1H3/t8-/m0/s1
• InChIKey: MWURXQVPORPSQD-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-2-(4-fluorophenyl)acetate
• IUPAC Traditional name: methyl (2S)-2-amino-2-(4-fluorophenyl)acetate
• Synonyms: (S)-METHYL 2-AMINO-2-(4-FLUOROPHENYL)ACETATE

Database IDs

• CAS Number: 170902-74-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08518283
• LogD (pH = 7.4): 1.0083735
• Log P: 1.0775498
• Molar Refractivity: 45.3468 cm^3
• Polarizability: 17.839003 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%