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

• ChemBase ID: 30702
• Molecular Formular: C13H20ClNO3
• Molecular Mass: 273.7558
• Monoisotopic Mass: 273.11317119
• SMILES: c1(cc(oc1CCC)C(=O)O)CN1CCCC1.Cl
• Canonical SMILES: CCCc1oc(cc1CN1CCCC1)C(=O)O.Cl
• InChI: InChI=1S/C13H19NO3.ClH/c1-2-5-11-10(8-12(17-11)13(15)16)9-14-6-3-4-7-14;/h8H,2-7,9H2,1H3,(H,15,16);1H
• InChIKey: OHJWLPUSJAAASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-propyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• Synonyms: 5-Propyl-4-pyrrolidin-1-ylmethyl-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06001880
• PubChem SID: 160994009
• PubChem CID: 2967736

CALCULATED PROPERTIES

• Acid pKa: 2.7235234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5260621
• LogD (pH = 7.4): -0.5449567
• Log P: -0.52620375
• Molar Refractivity: 66.0635 cm^3
• Polarizability: 24.992933 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