3-(morpholin-4-ylmethyl)furan-2-carboxylic acid

• ChemBase ID: 261021
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(C(=O)O)occ1)CN1CCOCC1
• Canonical SMILES: OC(=O)c1occc1CN1CCOCC1
• InChI: InChI=1S/C10H13NO4/c12-10(13)9-8(1-4-15-9)7-11-2-5-14-6-3-11/h1,4H,2-3,5-7H2,(H,12,13)
• InChIKey: IJGUOJDGPJJXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)furan-2-carboxylic acid
• Synonyms: 3-(morpholin-4-ylmethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD11206458
• PubChem SID: 164316931
• PubChem CID: 43153189

CALCULATED PROPERTIES

• Acid pKa: 2.5276277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2690854
• LogD (pH = 7.4): -2.881917
• Log P: -2.2447705
• Molar Refractivity: 53.3223 cm^3
• Polarizability: 20.309196 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -1.762

Product Information

• Purity: 95%