2-(2,4-dichlorophenyl)-2-(morpholin-4-yl)acetic acid hydrochloride

• ChemBase ID: 284004
• Molecular Formular: C12H14Cl3NO3
• Molecular Mass: 326.60346
• Monoisotopic Mass: 325.00392635
• SMILES: c1(C(N2CCOCC2)C(=O)O)c(cc(cc1)Cl)Cl.Cl
• Canonical SMILES: OC(=O)C(c1ccc(cc1Cl)Cl)N1CCOCC1.Cl
• InChI: InChI=1S/C12H13Cl2NO3.ClH/c13-8-1-2-9(10(14)7-8)11(12(16)17)15-3-5-18-6-4-15;/h1-2,7,11H,3-6H2,(H,16,17);1H
• InChIKey: XTTAWZWZAPAIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502045
• PubChem SID: 180669535
• PubChem CID: 54595831

CALCULATED PROPERTIES

• Acid pKa: 2.4496949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6432584
• LogD (pH = 7.4): -0.7623609
• Log P: 1.7970358
• Molar Refractivity: 69.1147 cm^3
• Polarizability: 27.226622 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%