methyl (2R)-2-amino-2-(4-fluorophenyl)acetate hydrochloride

• ChemBase ID: 287340
• Molecular Formular: C9H11ClFNO2
• Molecular Mass: 219.6405432
• Monoisotopic Mass: 219.0462345
• SMILES: O=C(OC)[C@H](N)c1ccc(F)cc1.Cl
• Canonical SMILES: COC(=O)[C@@H](c1ccc(cc1)F)N.Cl
• InChI: InChI=1S/C9H10FNO2.ClH/c1-13-9(12)8(11)6-2-4-7(10)5-3-6;/h2-5,8H,11H2,1H3;1H/t8-;/m1./s1
• InChIKey: JLGSKYIBZLQSFR-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-2-(4-fluorophenyl)acetate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-2-(4-fluorophenyl)acetate hydrochloride
• Synonyms: (R)-Methyl 2-amino-2-(4-fluorophenyl)acetate hydrochloride

Database IDs

• CAS Number: 439213-22-6
• PubChem SID: 180672871
• PubChem CID: 44890845

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: 95+%