5-(morpholin-4-ylmethyl)furan-3-carboxylic acid

• ChemBase ID: 144093
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1c(coc1CN1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C10H13NO4/c12-10(13)8-5-9(15-7-8)6-11-1-3-14-4-2-11/h5,7H,1-4,6H2,(H,12,13)
• InChIKey: RAMGTGOTVBPNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)furan-3-carboxylic acid
• Synonyms: 5-(4-Morpholinylmethyl)-3-furoic acid; 5-(4-morpholinylmethyl)-3-furoic acid

Database IDs

• CAS Number: 932854-92-7
• MDL Number: MFCD07788345
• PubChem SID: 162238310
• PubChem CID: 17352645

CALCULATED PROPERTIES

• Acid pKa: 3.8940861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.45075
• LogD (pH = 7.4): -2.530932
• Log P: -1.411641
• Molar Refractivity: 53.3223 cm^3
• Polarizability: 20.30674 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H13NO4

DETAILS

Sigma Aldrich - CBR00375

Other Notes
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Legal Information
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