2-amino-5-methoxy-4-(2-methoxyethoxy)benzoic acid

• ChemBase ID: 252297
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: c1(c(cc(c(c1)OC)OCCOC)N)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OCCOC)N
• InChI: InChI=1S/C11H15NO5/c1-15-3-4-17-10-6-8(12)7(11(13)14)5-9(10)16-2/h5-6H,3-4,12H2,1-2H3,(H,13,14)
• InChIKey: HITVTTWDAMHBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoic acid
• IUPAC Traditional name: 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoic acid
• Synonyms: 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoic acid

Database IDs

• MDL Number: MFCD08444268
• PubChem SID: 164308207
• PubChem CID: 16227152

CALCULATED PROPERTIES

• Acid pKa: 4.9588385
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2281532
• LogD (pH = 7.4): -1.5101936
• Log P: 1.0895847
• Molar Refractivity: 61.9845 cm^3
• Polarizability: 23.301794 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.614

Product Information

• Purity: 95%