1-(2-methylfuran-3-carbonyl)piperazine hydrochloride

• ChemBase ID: 261964
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: c1(C(=O)N2CCNCC2)c(occ1)C.Cl
• Canonical SMILES: O=C(c1ccoc1C)N1CCNCC1.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-8-9(2-7-14-8)10(13)12-5-3-11-4-6-12;/h2,7,11H,3-6H2,1H3;1H
• InChIKey: LIJJCJWYBUOCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylfuran-3-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-methylfuran-3-carbonyl)piperazine hydrochloride
• Synonyms: 1-[(2-methylfuran-3-yl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD12913038
• PubChem SID: 164317874
• PubChem CID: 45791942

CALCULATED PROPERTIES

• Polarizability: 19.983353 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1988938
• LogD (pH = 7.4): -0.48500374
• Log P: 0.075116724
• Molar Refractivity: 53.3483 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.433

Product Information

• Purity: 95%