2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid hydrochloride

• ChemBase ID: 11677
• Molecular Formular: C15H24ClNO3
• Molecular Mass: 301.80896
• Monoisotopic Mass: 301.14447131
• SMILES: c1(c(c(oc1CC(C)C)C)C(=O)O)CN1CCCC1.Cl
• Canonical SMILES: CC(Cc1oc(c(c1CN1CCCC1)C(=O)O)C)C.Cl
• InChI: InChI=1S/C15H23NO3.ClH/c1-10(2)8-13-12(9-16-6-4-5-7-16)14(15(17)18)11(3)19-13;/h10H,4-9H2,1-3H3,(H,17,18);1H
• InChIKey: ZUPDPZNSHYTEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid hydrochloride
• Synonyms: 5-Isobutyl-2-methyl-4-pyrrolidin-1-ylmethyl-furan-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD03198371
• PubChem SID: 160974984
• PubChem CID: 2931068

CALCULATED PROPERTIES

• Acid pKa: 3.6744156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03838492
• LogD (pH = 7.4): 0.03392458
• Log P: 0.041760497
• Molar Refractivity: 75.8843 cm^3
• Polarizability: 28.588894 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false