5-tert-butyl-2-methyl-4-(morpholin-4-ylmethyl)furan-3-carboxylic acid hydrochloride

• ChemBase ID: 11681
• Molecular Formular: C15H24ClNO4
• Molecular Mass: 317.80836
• Monoisotopic Mass: 317.13938593
• SMILES: c1(c(c(oc1C(C)(C)C)C)C(=O)O)CN1CCOCC1.Cl
• Canonical SMILES: OC(=O)c1c(C)oc(c1CN1CCOCC1)C(C)(C)C.Cl
• InChI: InChI=1S/C15H23NO4.ClH/c1-10-12(14(17)18)11(13(20-10)15(2,3)4)9-16-5-7-19-8-6-16;/h5-9H2,1-4H3,(H,17,18);1H
• InChIKey: AMPYOOHIUNJGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methyl-4-(morpholin-4-ylmethyl)furan-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-tert-butyl-2-methyl-4-(morpholin-4-ylmethyl)furan-3-carboxylic acid hydrochloride
• Synonyms: 5-tert-Butyl-2-methyl-4-morpholin-4-ylmethyl-furan-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD03196582
• PubChem SID: 160974988
• PubChem CID: 2932104

CALCULATED PROPERTIES

• Acid pKa: 3.679918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32377988
• LogD (pH = 7.4): -0.8194404
• Log P: -0.3256927
• Molar Refractivity: 77.1379 cm^3
• Polarizability: 29.305227 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