4-[5-(methoxymethyl)furan-2-amido]benzoic acid

• ChemBase ID: 12592
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: c1cc(oc1COC)C(=O)Nc1ccc(cc1)C(=O)O
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H13NO5/c1-19-8-11-6-7-12(20-11)13(16)15-10-4-2-9(3-5-10)14(17)18/h2-7H,8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: MDRWYJOELOMUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(methoxymethyl)furan-2-amido]benzoic acid
• IUPAC Traditional name: 4-[5-(methoxymethyl)furan-2-amido]benzoic acid
• Synonyms: 4-[(5-Methoxymethyl-furan-2-carbonyl)-amino]-benzoic acid

Database IDs

• CAS Number: 330638-42-1
• MDL Number: MFCD00490586
• PubChem SID: 160975899
• PubChem CID: 758105

CALCULATED PROPERTIES

• Acid pKa: 4.149398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21204892
• LogD (pH = 7.4): -1.4886776
• Log P: 1.578738
• Molar Refractivity: 72.6832 cm^3
• Polarizability: 26.58817 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false