2-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 117724
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: C(=O)(N1CCN(CC1)CCN)c1occc1
• Canonical SMILES: NCCN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C11H17N3O2/c12-3-4-13-5-7-14(8-6-13)11(15)10-2-1-9-16-10/h1-2,9H,3-8,12H2
• InChIKey: MYDVLUCVPFIHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanamine
• Synonyms: {2-[4-(2-furoyl)piperazin-1-yl]ethyl}amine

Database IDs

• MDL Number: MFCD10015956
• PubChem SID: 162091140
• PubChem CID: 28705744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6242106
• LogD (pH = 7.4): -2.558263
• Log P: -0.61837935
• Molar Refractivity: 61.3206 cm^3
• Polarizability: 23.423082 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.624

Product Information

• Purity: 95+%