5-(2-amino-4-methylphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 283514
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(oc(cc1)COc1c(cc(cc1)C)N)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)N)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-8-2-4-11(10(14)6-8)17-7-9-3-5-12(18-9)13(15)16/h2-6H,7,14H2,1H3,(H,15,16)
• InChIKey: MPIGMMFWOITZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-amino-4-methylphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-amino-4-methylphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(2-amino-4-methylphenoxymethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD15976269
• PubChem SID: 180669045
• PubChem CID: 50896664

CALCULATED PROPERTIES

• Acid pKa: 2.997657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35983753
• LogD (pH = 7.4): -1.5674216
• Log P: 0.64459956
• Molar Refractivity: 66.4 cm^3
• Polarizability: 24.586596 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%