2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetic acid

• ChemBase ID: 21885
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)O
• InChI: InChI=1S/C12H16N2O4/c1-8-2-3-9(18-8)7-14-5-4-13-12(17)10(14)6-11(15)16/h2-3,10H,4-7H2,1H3,(H,13,17)(H,15,16)
• InChIKey: WZNUTYXPWKUFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetic acid
• Synonyms: {1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetic acid; 2-{1-[(5-Methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetic acid

Database IDs

• CAS Number: 1022919-08-9
• MDL Number: MFCD05666758
• PubChem SID: 160985192
• PubChem CID: 2997285

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.085646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8877562
• LogD (pH = 7.4): -2.965328
• Log P: -1.8655216
• Molar Refractivity: 63.5051 cm^3
• Polarizability: 24.460688 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -1.77
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false