5-tert-butyl-4-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase ID: 19042
• Molecular Formular: C14H22ClNO4
• Molecular Mass: 303.78178
• Monoisotopic Mass: 303.12373587
• SMILES: c1(cc(oc1C(C)(C)C)C(=O)O)CN1CCOCC1.Cl
• Canonical SMILES: OC(=O)c1cc(c(o1)C(C)(C)C)CN1CCOCC1.Cl
• InChI: InChI=1S/C14H21NO4.ClH/c1-14(2,3)12-10(8-11(19-12)13(16)17)9-15-4-6-18-7-5-15;/h8H,4-7,9H2,1-3H3,(H,16,17);1H
• InChIKey: WEPJVPMXZNYWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-tert-butyl-4-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride
• Synonyms: 5-tert-Butyl-4-morpholin-4-ylmethyl-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD03997883
• PubChem SID: 160982349
• PubChem CID: 2943191

CALCULATED PROPERTIES

• Acid pKa: 2.7373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7986976
• LogD (pH = 7.4): -1.3955135
• Log P: -0.7776628
• Molar Refractivity: 71.8657 cm^3
• Polarizability: 27.547945 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false