2-(1-benzyl-3-oxopiperazin-2-yl)acetic acid

• ChemBase ID: 21539
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CC1N(CCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c16-12(17)8-11-13(18)14-6-7-15(11)9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,18)(H,16,17)
• InChIKey: LLZQBDMIRUNSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)acetic acid
• IUPAC Traditional name: (1-benzyl-3-oxopiperazin-2-yl)acetic acid
• Synonyms: (1-benzyl-3-oxo-2-piperazinyl)acetic acid; 2-(1-Benzyl-3-oxo-2-piperazinyl)acetic acid

Database IDs

• CAS Number: 693824-68-9
• MDL Number: MFCD05666719
• PubChem SID: 160984846
• PubChem CID: 2989810

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -2.06
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4

JChem

• Acid pKa: 3.5269117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9137076
• LogD (pH = 7.4): -2.3870325
• Log P: -1.9130572
• Molar Refractivity: 65.9645 cm^3
• Polarizability: 25.753208 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false