5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase ID: 19043
• Molecular Formular: C14H22ClNO3
• Molecular Mass: 287.78238
• Monoisotopic Mass: 287.12882125
• SMILES: c1(cc(oc1C(C)(C)C)C(=O)O)CN1CCCC1.Cl
• Canonical SMILES: OC(=O)c1cc(c(o1)C(C)(C)C)CN1CCCC1.Cl
• InChI: InChI=1S/C14H21NO3.ClH/c1-14(2,3)12-10(8-11(18-12)13(16)17)9-15-6-4-5-7-15;/h8H,4-7,9H2,1-3H3,(H,16,17);1H
• InChIKey: NWJLZKXQKTZBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• Synonyms: 5-tert-Butyl-4-pyrrolidin-1-ylmethyl-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD03997591
• PubChem SID: 160982350
• PubChem CID: 2942989

CALCULATED PROPERTIES

• Acid pKa: 2.7327442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22781852
• LogD (pH = 7.4): -0.24099219
• Log P: -0.2277857
• Molar Refractivity: 70.3322 cm^3
• Polarizability: 26.827694 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false