2-amino-5-(3,3-dimethylmorpholin-4-yl)-4-fluorobenzoic acid

• ChemBase ID: 277282
• Molecular Formular: C13H17FN2O3
• Molecular Mass: 268.2840832
• Monoisotopic Mass: 268.12232063
• SMILES: c1(cc(N2C(COCC2)(C)C)c(cc1N)F)C(=O)O
• Canonical SMILES: Fc1cc(N)c(cc1N1CCOCC1(C)C)C(=O)O
• InChI: InChI=1S/C13H17FN2O3/c1-13(2)7-19-4-3-16(13)11-5-8(12(17)18)10(15)6-9(11)14/h5-6H,3-4,7,15H2,1-2H3,(H,17,18)
• InChIKey: HHOZKIPIULPDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(3,3-dimethylmorpholin-4-yl)-4-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-5-(3,3-dimethylmorpholin-4-yl)-4-fluorobenzoic acid
• Synonyms: 2-amino-5-(3,3-dimethylmorpholin-4-yl)-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD15502447
• PubChem SID: 164333192
• PubChem CID: 54594592

CALCULATED PROPERTIES

• Polarizability: 25.711878 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 5.5873113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8551134
• LogD (pH = 7.4): 0.30508018
• Log P: 2.1813
• Molar Refractivity: 70.7911 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.028

Product Information

• Purity: 95%