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

• ChemBase ID: 98025
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: NC(c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)C(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
• InChIKey: MWURXQVPORPSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(4-fluorophenyl)acetate
• IUPAC Traditional name: methyl 2-amino-2-(4-fluorophenyl)acetate
• Synonyms: methyl amino(4-fluorophenyl)acetate hydrochloride; Methyl amino(4-fluorophenyl)acetate; 4-Fluoro-alpha-(methoxycarbonyl)benzylamine; 4-Fluoro-DL-phenylglycine methyl ester

Database IDs

• CAS Number: 42718-13-8
• MDL Number: MFCD09152734
• PubChem SID: 162084498
• PubChem CID: 10943118

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

Physical Property

• Melting Point: 177-179°C
• Partition Coefficient: 1.205

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%
• Salt Data: HCl