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

• ChemBase ID: 250830
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(cc(N2CCOCC2)ccc1N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N)N1CCOCC1
• InChI: InChI=1S/C11H14N2O3/c12-10-2-1-8(7-9(10)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
• InChIKey: HFHMPAKMODSNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153437-52-6
• MDL Number: MFCD07688007
• PubChem SID: 164306740
• PubChem CID: 7063887

CALCULATED PROPERTIES

• Acid pKa: 3.0399857
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7330675
• LogD (pH = 7.4): -0.6199892
• Log P: 0.82920086
• Molar Refractivity: 61.5177 cm^3
• Polarizability: 22.30476 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%