1-(furan-2-carbonyl)piperazine hydrochloride

• ChemBase ID: 21831
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: C(=O)(N1CCNCC1)c1occc1.Cl
• Canonical SMILES: O=C(c1ccco1)N1CCNCC1.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11;/h1-2,7,10H,3-6H2;1H
• InChIKey: FMFUHCXDFVDINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(furan-2-carbonyl)piperazine hydrochloride
• Synonyms: Furan-2-yl(piperazin-1-yl)methanone hydrochloride; 1-(2-furoyl)piperazine hydrochloride; 2-Furyl(1-piperazinyl)methanone hydrochloride

Database IDs

• CAS Number: 40172-95-0; 60548-09-6
• MDL Number: MFCD00236012
• PubChem SID: 160985138
• PubChem CID: 12289910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4783638
• LogD (pH = 7.4): -0.7644904
• Log P: -0.20444347
• Molar Refractivity: 48.0761 cm^3
• Polarizability: 18.227156 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): -0.066

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%