2-(4-chlorophenyl)-2-(morpholin-4-yl)acetic acid

• ChemBase ID: 17099
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C(c1ccc(cc1)Cl)(N1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Cl)N1CCOCC1
• InChI: InChI=1S/C12H14ClNO3/c13-10-3-1-9(2-4-10)11(12(15)16)14-5-7-17-8-6-14/h1-4,11H,5-8H2,(H,15,16)
• InChIKey: JPMCHPNNLFZQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(morpholin-4-yl)acetic acid
• IUPAC Traditional name: (4-chlorophenyl)(morpholin-4-yl)acetic acid
• Synonyms: 2-(4-chlorophenyl)-2-(morpholin-4-yl)acetic acid; (4-Chloro-phenyl)-morpholin-4-yl-acetic acid

Database IDs

• MDL Number: MFCD07643209
• PubChem SID: 160980406
• PubChem CID: 6484114

CALCULATED PROPERTIES

• Acid pKa: 2.7291133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19046669
• LogD (pH = 7.4): -1.259498
• Log P: 0.6970116
• Molar Refractivity: 64.3099 cm^3
• Polarizability: 25.286236 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.659

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%