5-amino-2-(morpholin-4-yl)benzoic acid

• ChemBase ID: 12788
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(c(N2CCOCC2)ccc(c1)N)C(=O)O
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C11H14N2O3/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
• InChIKey: XHGJRPHMWRRIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 5-amino-2-(morpholin-4-yl)benzoic acid
• Synonyms: 5-Amino-2-morpholin-4ylbenzoic acid; 5-Amino-2-morpholinobenzenecarboxylic acid

Database IDs

• CAS Number: 65989-45-9
• MDL Number: MFCD01935677
• PubChem SID: 160976095
• PubChem CID: 613700

CALCULATED PROPERTIES

• Acid pKa: 3.8218973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32732788
• LogD (pH = 7.4): -1.3736476
• Log P: -0.30282268
• Molar Refractivity: 61.5177 cm^3
• Polarizability: 22.304842 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; 300°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%