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

• ChemBase ID: 21883
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(C)cccc1
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C14H18N2O3/c1-10-4-2-3-5-11(10)9-16-7-6-15-14(19)12(16)8-13(17)18/h2-5,12H,6-9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: DOQDFWIQOVQQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• Synonyms: [1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetic acid; 2-[1-(2-Methylbenzyl)-3-oxo-2-piperazinyl]-acetic acid

Database IDs

• CAS Number: 1022918-77-9
• MDL Number: MFCD05666711
• PubChem SID: 160985190
• PubChem CID: 2990297

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6201885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4473
• LogD (pH = 7.4): -1.807936
• Log P: -1.4522057
• Molar Refractivity: 71.0057 cm^3
• Polarizability: 27.513588 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -2.56
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false