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

• ChemBase ID: 237453
• Molecular Formular: C9H11ClFNO2
• Molecular Mass: 219.6405432
• Monoisotopic Mass: 219.0462345
• SMILES: c1(C(C(=O)OC)N)c(F)cccc1.Cl
• Canonical SMILES: COC(=O)C(c1ccccc1F)N.Cl
• InChI: InChI=1S/C9H10FNO2.ClH/c1-13-9(12)8(11)6-4-2-3-5-7(6)10;/h2-5,8H,11H2,1H3;1H
• InChIKey: IVGBOUWVMMUKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661101
• PubChem SID: 164293363
• PubChem CID: 67005670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.237607
• LogD (pH = 7.4): 1.0461812
• Log P: 1.0775498
• Molar Refractivity: 45.3468 cm^3
• Polarizability: 17.838812 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%