2-[1-(furan-2-ylmethyl)-3-oxopiperazin-2-yl]acetic acid

• ChemBase ID: 21661
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1occc1
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1ccco1
• InChI: InChI=1S/C11H14N2O4/c14-10(15)6-9-11(16)12-3-4-13(9)7-8-2-1-5-17-8/h1-2,5,9H,3-4,6-7H2,(H,12,16)(H,14,15)
• InChIKey: YDJCMWZZRHTEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-2-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
• IUPAC Traditional name: [1-(furan-2-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
• Synonyms: [1-(2-Furylmethyl)-3-oxopiperazin-2-yl]acetic acid; 2-[1-(2-Furylmethyl)-3-oxo-2-piperazinyl]-acetic acid

Database IDs

• MDL Number: MFCD05870484
• PubChem SID: 160984968
• PubChem CID: 4207846

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1512806
• LogD (pH = 7.4): -3.2683263
• Log P: -2.1101894
• Molar Refractivity: 58.3554 cm^3
• Polarizability: 22.70881 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.933005

PROPERTIES

Physical Property

• Partition Coefficient: -1.191

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%