3-(piperazin-1-ylmethyl)furan-2-carboxylic acid dihydrochloride

• ChemBase ID: 270196
• Molecular Formular: C10H16Cl2N2O3
• Molecular Mass: 283.15164
• Monoisotopic Mass: 282.05379774
• SMILES: c1(c(C(=O)O)occ1)CN1CCNCC1.Cl.Cl
• Canonical SMILES: OC(=O)c1occc1CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H14N2O3.2ClH/c13-10(14)9-8(1-6-15-9)7-12-4-2-11-3-5-12;;/h1,6,11H,2-5,7H2,(H,13,14);2*1H
• InChIKey: RUKLPZDLFIVLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-ylmethyl)furan-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: 3-(piperazin-1-ylmethyl)furan-2-carboxylic acid dihydrochloride
• Synonyms: 3-(piperazin-1-ylmethyl)furan-2-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD17480362
• PubChem SID: 164326106
• PubChem CID: 50988437

CALCULATED PROPERTIES

• Acid pKa: 2.4890306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.409489
• LogD (pH = 7.4): -2.391688
• Log P: -2.3887267
• Molar Refractivity: 55.0032 cm^3
• Polarizability: 21.098547 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.776

Product Information

• Purity: 95%