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

• ChemBase ID: 18045
• Molecular Formular: C13H15FN2O3
• Molecular Mass: 266.2682032
• Monoisotopic Mass: 266.10667057
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C13H15FN2O3/c14-10-4-2-1-3-9(10)8-16-6-5-15-13(19)11(16)7-12(17)18/h1-4,11H,5-8H2,(H,15,19)(H,17,18)
• InChIKey: ZAWDHYRVWWFEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• Synonyms: [1-(2-Fluoro-benzyl)-3-oxo-piperazin-2-yl]-acetic acid; [1-(2-Fluorobenzyl)-3-oxopiperazin-2-yl]acetic acid; [1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetic acid

Database IDs

• CAS Number: 17768-36-4
• MDL Number: MFCD05666819
• PubChem SID: 160981352
• PubChem CID: 2996914

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.24
• LOG S: -2.25
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4

JChem

• Acid pKa: 3.287211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3869671
• LogD (pH = 7.4): -2.4809632
• Log P: -1.3070508
• Molar Refractivity: 66.1809 cm^3
• Polarizability: 25.489162 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.595

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%