2-(3-fluorophenyl)-2-(morpholin-4-yl)acetic acid hydrochloride

• ChemBase ID: 283104
• Molecular Formular: C12H15ClFNO3
• Molecular Mass: 275.7038032
• Monoisotopic Mass: 275.07244925
• SMILES: c1(C(N2CCOCC2)C(=O)O)cc(F)ccc1.Cl
• Canonical SMILES: OC(=O)C(c1cccc(c1)F)N1CCOCC1.Cl
• InChI: InChI=1S/C12H14FNO3.ClH/c13-10-3-1-2-9(8-10)11(12(15)16)14-4-6-17-7-5-14;/h1-3,8,11H,4-7H2,(H,15,16);1H
• InChIKey: CCGLZCUGDKNDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-(morpholin-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: (3-fluorophenyl)(morpholin-4-yl)acetic acid hydrochloride
• Synonyms: 2-(3-fluorophenyl)-2-(morpholin-4-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD20441740
• PubChem SID: 180668635
• PubChem CID: 54595616

CALCULATED PROPERTIES

• Acid pKa: 2.7337465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33805582
• LogD (pH = 7.4): -1.7141433
• Log P: 0.014367406
• Molar Refractivity: 59.7215 cm^3
• Polarizability: 23.107565 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.089

Product Information

• Purity: 95%