2-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid hydrochloride

• ChemBase ID: 270537
• Molecular Formular: C10H13ClN2O4
• Molecular Mass: 260.67422
• Monoisotopic Mass: 260.05638459
• SMILES: c1(c(CN2CC(=O)NCC2)occ1)C(=O)O.Cl
• Canonical SMILES: O=C1NCCN(C1)Cc1occc1C(=O)O.Cl
• InChI: InChI=1S/C10H12N2O4.ClH/c13-9-6-12(3-2-11-9)5-8-7(10(14)15)1-4-16-8;/h1,4H,2-3,5-6H2,(H,11,13)(H,14,15);1H
• InChIKey: PKODAZYIWPNGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid hydrochloride
• Synonyms: 2-[(3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD17480417
• PubChem SID: 164326447
• PubChem CID: 50988781

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -2.0735888
• LogD (pH = 7.4): -3.6209922
• Log P: -1.8703705
• Molar Refractivity: 55.0823 cm^3
• Polarizability: 20.867674 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.188711
• H Acceptors: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.116

Product Information

• Purity: 95%